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Papers for methodologies in CALYPSO package:

Crystal structure prediction:

Cluster structure prediction:

Two-Dimensional layer structure prediction:

Superhard Materials Design:

Surface reconstruction searching method:

Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials:

X-ray diffraction data-assisted structure searches:

Construction of crystal structure prototype database:

Inverse design of inorganic electrides:

Protein structure prediction method:

Accelerating CALYPSO Structure Prediction by Machine Learning Potentials:

Interface structure prediction method:

A method for identifying transition states in solids:

CALYPSO Method Review:

Publications from the use of CALYPSO :

2024

  1. Feng Peng, Yanming Ma, Chris J. Pickard, Hanyu Liu, Maosheng Miao
    Universal insertion of molecules in ionic compounds under pressure
    Natl. Sci. Rev. 11, nwae016 (2024)
  2. Dan Han, Bonan Zhu, Zenghua Cai, Kieran B. Spooner,Stefan S. Rudel,Wolfgang Schnick, Thomas Bein, David O. Scanlon, and Hubert Ebert
    Discovery of multi-anion antiperovskites X6 NFSn2 (X= Ca, Sr) as promising thermoelectric materials by computational screening
    Matter 7, 158 (2024)
  3. Xin Yu, Wenyuan Jin, Jiafei Pang, Jingning Zuo, Xiaoyu Kuang and Cheng Lu
    A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature
    J. Mater. Chem. A, Advance Article (2024)
  4. Javed Rehman, Jiayu Gao, Tong Yu, Adel El-marghany and Guochun Yang
    A novel 2D VC4 as a promising Na-host material for Na-ion batteries: computational insights
    J. Mater. Chem. A, 12, 6703 (2024)
  5. Feilong Wang, Meiling Xu, Xiaodong Zhou, Chengxi Huang, Jian Hao and Yinwei Li
    Stoner Ferromagnetism in Intrinsic BeC5 Monolayer
    ACS Materials Lett. 6, 36 (2024)
  6. Xue Li, Hefei Li and Hanyu Liu
    Pressure-induced superconductivity in tantalum superhydrides
    Mater. Today. Phys. 40 , 101297 (2024)
  7. Xu Han, Shoujun Huang, Xusheng Li , Dan Li, Yu Liu, Yiwen Fu and Haiyan Wang
    Theoretical research on the geometric structure and electronic properties of medium-sized LaHnq (n=2-20, q=0, 1) clusters
    Int. J. Hydrogen. Energ. 50, 717 (2024)
  8. Siyuan Zhou, Hao Tian, Xiaoyu Kuang, Siyu Jin, Miao Yu, Jichao Chen and Aijie Mao
    Piezochromic effects and low-pressure superconductivity discovered in inorganic halide perovskite RbPbI3
    J. Mater. Chem. C, 12, 245 (2024)
  9. Siyu Jin, Xiaoyu Kuang, Xilong Dou , Andreas Hermann and Cheng Lu
    Sodalite-like carbon based superconductors with Tc about 77 K at ambient pressure
    J. Mater. Chem. C, 12, 1516 (2024)
  10. Xing Li , Aitor Bergara , Xiaohua Zhang , Fei Li , Yong Liu and Guochun Yang
    Superconducting Ce2 P3 and CeP2 with an interesting planar P layer
    J. Mater. Chem. C, 12, 2526 (2024)
  11. Qiuping Yang, Ying Zhao, Xue Jiang, Baotian Wang and Jijun Zhao
    Unconventional stoichiometric two-dimensional potassium nitrides with anion-driven metallicity and superconductivity
    J. Mater. Chem. C Advance Article (2024)
  12. Zheng Shu, Huifang Xu, Hejin Yan, Yongqing Cai
    Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe
    Front. Phys. 19, 33202 (2024)
  13. Zhaolong Sun, Pingping Liang , Qimeng Liu, Bo Cui and Nan Gao
    Hydrogen and oxygen mixed-termination for nitrogen-vacancy quantum sensors in hexagonal diamond
    Vacuum 219, 112719 (2024)
  14. Hui Du, Shuailing Ma, Hui Wang, Shifeng Niu and Shijie Liu
    Novel cage-like all-nitrogen molecular crystal stable under ambient conditions
    Vacuum 221, 112909 (2024)
  15. Bohan Cao, Mengxin Yang, Jiajin Chen , Min Liang , Tian Cui ,and Fubo Tian
    Impact of varying Nb content on conventional superconductivities in Nb-Si systems
    Mater. Today. Commun. 38, 107666 (2024)
  16. P. Arjun , V. Nagarajan, and R. Chandiramouli
    First-principles calculations on mechanical and electronic properties of C72 nanocage under high pressure
    Mater. Today. Commun. 38, 108010 (2024)
  17. Hailiang Chen, Wei Zhang, Xuyan Xue and Wen-Cai Lu
    Theoretical study on superconductivity of Ce-Ca-H ternary hydrides under high pressure
    Physica B. 674, 415545 (2024)
  18. Shuyi Lin, Jingyan Chen, Bi Zhang, Jian Hao, Meiling Xu and Yinwei Li
    Lanthanium nitride LaN9 featuring azide units: the first metal nine-nitride as a high-energy-density material
    Phys. Chem. Chem. Phys. 26, 3605 (2024)
  19. Ziyuan An, Linhui Lv, Ya Su, Yanyan Jiang and Zhaoyong Guan 
    Carrier doping modulates the magnetoelectronic and magnetic anisotropic properties of two-dimensional MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers
    Phys. Chem. Chem. Phys. 24, 4208 (2024)
  20. Jie Li , Xiao-Tian Wang , Ya-Qing Chen , Yu-Hao Wei , Hong-Kuan Yuan and Chun-Ling Tian 
    Prediction of a two-dimensional high Curie temperature Weyl nodal line kagome semimetal
    Phys. Chem. Chem. Phys. 26, 3092 (2024)
  21. Xiu-dong Jia and Zhi-wei Du 
    Breaking the Hoff/Le Bel rule by an electron-compensation strategy: the global energy minimum of NGa4S4+
    Phys. Chem. Chem. Phys. 26, 3907 (2024)
  22. Li-Ping Ding，Yi Jin Guo, Jia Hao Zeng, Zi Ao Guo, Ya-Ru Zhao, Peng Shao
    Nucleation Mechanism of h-BN on the Au(111) Surface
    J. Phys. Chem. C 128, 234 (2024)
  23. Huiyao Kuang, Yuanming Pan, and John S. Tse
    First-Principles Studies on the Structure and B-O Coordination of B2O3 Glass at High Pressure
    J. Phys. Chem. C 128, 3543 (2024)
  24. Xingxing Zhao, Zhenfang Xing, Liang Ma, Di Peng, Jinqun Cai, Yonghao Han, and Lin Zhao
    Coordination environment-induced ionic-electronic transport transition in LiVO3
    Appl. Phys. Lett. 124, 012102 (2024)
  25. Teerachote Pakornchote, Natthaphon Choomphon-anomakhun, Sorrjit Arrerut, Chayanon Atthapak, Sakarn Khamkaeo, Thiparat Chotibut and Thiti Bovornratanaraks
    Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling
    Sci. Rep. 14, 1275 (2024)
  26. Xiao-Wei Su, Shuai-Jun Liu, Zhen-Shuai Lei, Ting Song, Zi-Jiang Liu
    First-principles study of structural phase transition and electronic properties of CaO3 under high pressure
    Mater. Today Commun 38, 107611 (2024)
  27. Xinyue Zhang, Yuhuan Li, Hongfu Wang, Miao Zhang, Yonghui Du
    Superconductivity in (Sr, Ba)B3Si3 clathrate compounds
    Comp. Mater. Sci. 233, 112755 (2024)
  28. Yutong Yao, Qihang Liang, Fawei Zheng and Menglei Li
    First-principles calculation of structural, electronic, and superconducting properties of PuHx, 6 ≤ x ≤ 10
    Chem. Phys. 576, 112108 (2024)
  29. Xiaowei Liang, Xudong Wei, Eva Zurek, Aitor Bergara, Peifang Li, Guoying Gao, and Yongjun Tian
    Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3
    Matter Radiat. Extremes 9, 018401 (2024)
  30. Kai Hu, Yixing Geng, Jinqing Yu, and Yuqiu Gu
    Crystal structure prediction and non-superconductivity of N-doped LuH3 at near ambient pressure
    J. Phys.:Condens. Matter 36, 085401 (2024)
  31. Yizhi Wang,Xiuhua Cui,Jing Liu,Qun Jing.Haiming Duan and Haibin Cao
    Geometries and electronic structures of ZrnCu (n=2-12) clusters: A joint machine-learning potential density functional theory investigation
    Chin. Phys. B 33, 016109 (2024)
  32. Huimin Hu and Choi Jin-Ho
    Theoretical prediction of a novel hexagonal narrow-gap silicon allotrope under high pressures
    Semicond. Sci. Technol. 39, 045002 (2024)

2023

  1. Xiaoyang Wang, Zhenyu Wang, Pengyue Gao, Chengqian Zhang, Jian Lv, Han Wang, Haifeng Liu, Yanchao Wang and Yanming Ma
    Data-driven prediction of complex crystal structures of dense lithium
    Nature Commun. 14, 2924 (2023)
  2. Cheng Tang, Lei Zhang, Stefano Sanvito and Aijun Du
    Enabling Room-Temperature Triferroic Coupling in Dual Transition- Metal Dichalcogenide Monolayers Via Electronic Asymmetry
    J. Am. Chem. Soc. 145, 2485 (2023)
  3. Da Chen, YiXu Wang and Richard Dronskowski
    Computational Design and Theoretical Properties of WC3N6, an H‐Free Melaminate and Potential Multifunctional Material
    J. Am. Chem. Soc. 145, 6986 (2023)
  4. Daxian Cao, Xiao Sun, Fei Li, Seong-Min Bak, Tongtai Ji, Michael Geiwitz, Kenneth S.Burch, Yonghua Du, Guochun Yang and Hongli Zhu
    Understanding Electrochemical Reaction Mechanisms of Sulfur in All-Solid-State Batteries through Operando and Theoretical Studies
    Angew. Chem. Int. Ed. 62, e202302363 (2023)
  5. Junjie Wang, Tianping Ying, Jun Deng, Cuiying Pei, Tongxu Yu, Xu Chen, Yimin Wan, Mingzhang Yang, Weiyi Dai, Dongliang Yang, Yanchun Li, Shiyan Li, Soshi Iimura, Shixuan Du, Hideo Hosono, Yanpeng Qi and Jian-gang Guo
    Superconductivity in an Orbital-Reoriented SnAs Square Lattice: A Case Study of Li0.6Sn2As2 and NaSnAs
    Angew. Chem. Int. Ed. 62, e202216086 (2023)
  6. Xuegao Hu, Run-Wu Zhang, Da-Shuai Ma, Zhihao Cai, Daiyu Geng, Zhenyu Sun, Qiaoxiao Zhao, Jisong Gao, Peng Cheng, Lan Chen, Kehui Wu, Yugui Yao and Baojie Feng
    Realization of a Two-Dimensional Checkerboard Lattice in Monolayer Cu2N
    Nano Lett. 23, 5610 (2023)
  7. Sen Shao, Jia-Xin Yin, Ilya Belopolski, Jing-Yang You, Tao Hou, Hongyu Chen, Yuxiao Jiang, Md Shafayat Hossain, Mohammad Yahyavi, Chia-Hsiu Hsu, Yuan Ping Feng, Arun Bansil, M. Zahid Hasan and Guoqing Chang
    Intertwining of Magnetism and Charge Ordering in Kagome FeGe
    ACS Nano 17, 10164 (2023)
  8. Qianyi Wang, Shoutao Zhang, Honggang Li, Hongbo Wang, Guangtao Liu, Jiangang Ma, Haiyang Xu, Hanyu Liu, Yanming Ma
    Coexistence of superconductivity and electride states in Ca2H with an antifluorite-type motif under compression
    J. Mater. Chem. A, 11, 21345 (2023)
  9. Ting Han, ShuaiYu Wang, Bing Han, Yu Liu, Fengyu Li, and Lei Wang
    Two-dimensional potassium borides with hidden kagome-like lattice: Topological semimetals, van Hove singularities, and superconductivity
    Phys. Rev. B 107, 235154 (2023)
  10. Sen Shao, Jian Lv, Hanyu Liu, Wencheng Lu, Peng Liu, Andreas Hermann, Yanchao Wang, Changfeng Chen and Yanming Ma
    FeSiO4H2 stabilized at subducting slab conditions: A geologically viable water carrier into the Earth's lower mantle
    Phys. Rev. B 108, 214107 (2023)
  11. Congying Wei, Zhenzhen Feng, Yuli Yan, Gaofeng Zhao, Yuhao Fu, and David J. Singh
    Rattling vibrations and occupied antibonding states yield intrinsically low thermal conductivity of the Zintl-phase compound KSrBi
    Phys. Rev. B 108, 235203 (2023)
  12. Cheng Lu, Chuyan Cui, Jingning Zuo, Hongxia Zhong, Shi He, Wei Dai and Xin Zhong
    Monolayer ThSi2N4: An indirect-gap semiconductor with ultra-high carrier mobility
    Phys. Rev. B 108, 205427 (2023)
  13. Zhili Zhu, Jinhua Gu, Jiaqing Gao, Weiguang Chen, Chunyao Niu, Ping Cui, Yu Jia, and Zhenyu Zhang
    Structural diversity and topological property of I-based two-dimensional inorganic molecular crystals
    Phys. Rev. B 108, 115409 (2023)
  14. Kaixuan Zhao, Qianyi Wang, Honggang Li, Bo Gao, Shubo Wei, Li Zhu, Haiyang Xu, Hanyu Liu, and Shoutao Zhang
    Superconductivity in dense scandium-based phosphides
    Phys. Rev. B 108, 174513 (2023)
  15. Yaping Zhao, Aitor Bergara, Xiaohua Zhang, Fei Li, Yong Liu, and Guochun Yang
    Interstitial anionic electrons favoring superconductivity in Li-As electrides
    Phys. Rev. B 108, 104505 (2023)
  16. Liangliang Liu, Feng Peng, Peng Song, Xiaohan Liu, Liying Zhang, Xiaowei Huang, Chunyao Niu, Chengyan Liu, Weifeng Zhang, Yu Jia and Zhenyu Zhang
    Generic rules for achieving room-temperature superconductivity in ternary hydrides with clathrate structures
    Phys. Rev. B 107, L020504 (2023)
  17. Xiaohua Zhang, Yansun Yao, Shicong Ding, Aitor Bergara, Fei Li, Yong Liu, Xiang-Feng Zhou and Guochun Yang
    Superconductivity in Li8Au electride
    Phys. Rev. B 107, L100501 (2023)
  18. Xin-Ling He, Peiyu Zhang, Yuan Ma, Hefei Li, Xin Zhong, Yanchao Wang, Hanyu Liu and Yanming Ma
    Potential high-temperature superconductivity in the substitutional alloy of (Y,Sr)H11 under high pressure
    Phys. Rev. B 107, 134509 (2023)
  19. Chao Jia, Xingxing Li, Qunxiang Li and Jinlong Yang
    Hydrogen anion as a strong magnetic mediator for obtaining high-temperature ferromagnetic semiconductors: The case of hydride double perovskites
    Phys. Rev. B 107, L140404 (2023)
  20. Fanjunjie Han, Xu Yan, Fei Li, Hong Yu, Wenjing, Xin Zhong, Aitor Bergara and Guochun Yan
    Prediction of monolayer FeP4 with intrinsic half-metal ferrimagnetism above room temperature
    Phys. Rev. B 107, 024414 (2023)
  21. Panlong Kong, Xiaotao Zhang, Jingjing Wang, Wenhui Tian, Yuxiang Ni, Bai Sun, Hongyan Wang, Hui Wang, Yuan Ping Feng and Yuanzheng Chen
    Electron-phonon coupling superconductivity and tunable topological state in carbon-rich selenide monolayers
    Phys. Rev. B 107, 184115 (2023)
  22. Yalong Jiao, Xu-Tao Zeng, Cong Chen, Zhen Gao, Keyi Song, Xian-Lei Sheng and Shengyuan A. Yang
    Monolayer and bilayer PtCl3: Energetics, magnetism, and band topology
    Phys. Rev. B 107, 075436 (2023)
  23. Kang Yang, Wenwen Cui, Jian Hao, Jingming Shi and Yinwei Li
    Superconductivity of graphenelike hydrogen in H2He at high pressure
    Phys. Rev. B 107, 024501 (2023)
  24. Juraj Ovčar, Luca Grisanti, Bruno Mladineo, Aleksandra B. Djurišić, Jasminka Popović, and Ivor Lončarić
    Crystal structure prediction of quasi-two-dimensional lead halide perovskites
    Phys. Rev. B 107, 174109 (2023)
  25. Zhili Zhu, Jinhua Gu, Jiaqing Gao, Weiguang Chen, Chunyao Niu, Ping Cui, Yu Jia and Zhenyu Zhang
    Structural diversity and topological property of I-based two-dimensional inorganic molecular crystals
    Phys. Rev. B 108, 115409 (2023)
  26. Zheng-Wei Liao, Xin-Wei Yi, Jing-Yang You, Bo Gu and Gang Su
    Family of binary transition metal pnictide superconductors
    Phys. Rev. B 108, 014501 (2023)
  27. Weiguo Sun, Bole Chen, Xiaofeng Li, Feng Peng, Andreas Hermann and Cheng Lu
    Ternary Na-P-H superconductor under high pressure
    Phys. Rev. B 107, 214511 (2023)
  28. Yaping Zhao, Aitor Bergara, Xiaohua Zhang, Fei Li, Yong Liu and Guochun Yang
    Interstitial anionic electrons favoring superconductivity in Li-As electrides
    Phys. Rev. B 108, 104505 (2023)
  29. Zhao Liu, Defang Duan, Quan Zhuang and Tian Cui
    High-temperature superconductivity in electrides dominated by hybridized p-orbital-like electride states
    Phys. Rev. B 108, L100507 (2023)
  30. Birui Wu, Menghao Jin, Ziji Shao, Haodong Fan, Jiahong Wen, Hai Li, Changqiu Yu, Bo Liu and Tiejun Zhou
    Shape anisotropy induced field-free switching and enhancement of dampinglike field in Pt/Co/PtMn heterostructures with a wedged ultrathin antiferromagnetic PtMn layer
    Phys. Rev. B 108, 054417 (2023)
  31. Peiyu Zhang, Yifan Tian, Yilin Yang, Hanyu Liu and Guangtao Liu
    Stable Rb-B compounds under high pressure
    Phys. Rev. Research 5, 013130 (2023)
  32. Ze Ruan, Xiu-Cai Jiang, Ze-Yi Song, and Yu-Zhong Zhang
    Improved particle swarm optimization algorithm and its application to search for new magnetic ground states in the Hubbard model
    Phys. Rev. Research 5, 043275 (2023)
  33. Min Zou, Kang Yang, Pan Zhang, Wenwen Cui, Jian Hao, Jingming Shi and Yinwei Li
    Existence of solid Na-Xe compounds at the extreme conditions of Earth's interior
    Phys. Rev. Research 5, 043107 (2023)
  34. Xuanhao Yuan, Yiming Zhang, Jian Hao, Meiling Xu, and Yinwei Li
    Pressure-induced ternary Li-Mn-B compounds: A first-principles study
    Phys. Rev. Research 5, 043114 (2023)
  35. Li Zhu, Hanyu Liu, Maddury Somayazulu, Yue Meng, Piotr A. Gunka, Thomas B. Shiell, Curtis Kenney-Benson, Stella Chariton, Vitali B. Prakapenka, Hyeok Yoon, Jarryd A. Horn, Johnpierre Paglione, Roald Hoffmann, R. E. Cohen and Timothy A. Strobel
    Superconductivity in SrB3C3 clathrate
    Phys. Rev. Research 5, 013012 (2023)
  36. Seoung-Hun Kang, Wei Luo, Sinchul Yeom, Yaling Zheng, and Mina Yoon
    Two-dimensional Dirac semimetal based on the alkaline earth metal CaP3
    Phys. Rev. Materials 7, 124202 (2023)
  37. Yuan Chang, Jiaxu Liu, Hongsheng Liu, Yong-Wei Zhang, Junfeng Gao and Jijun Zhao
    Robust Sandwiched B/TM/B Structures by Metal Intercalating into Bilayer Borophene Leading to Excellent Hydrogen Evolution Reaction
    Adv. Energy Mater. 13, 2301331 (2023)
  38. Chaohong Guan, Yu Yang, Runxin Ouyang, Huirong Jing, Jieqiong Yan, Guoyao Li, Huanan Duan and Hong Zhu
    Unlocking the chemical space in anti-perovskite conductors by incorporating anion rotation dynamics
    Energy Storage Materials 62, 102936 (2023)
  39. Zichun Zhang, Ge Zhang , Huangkai Wang , Chuang Wang , Qianmei Li, Xianyou Wang, Yong Pei, Haibo Wang, and Zhenhua Yang
    Atomistic insights into the enhanced Na storage performance of CuP2 anchored on single vacancy graphene
    Chem. Eng. J. 475, 146180 (2023)
  40. Yuhui Li, Jun Deng, Yan-Fang Zhang, Xin Jin, Wen-Han Dong, Jia-Tao Sun, Jinbo Pan and Shixuan Du
    Nonvolatile electrical control of spin polarization in the 2D bipolar magnetic semiconductor VSeF
    npj Comput. Mater. 9, 50 (2023)
  41. Rui Xu, Hang Zhai, Di Wang, Xiangi Song, Dan Zhou, and Quan Li
    A Bilayered Carbon with High Sunlight-Absorption Coefficient Designed by Flat-Band-Guided Strategy
    ACS Materials Lett. 5, 2747 (2023)
  42. S. Rahman, Linyan Wang, H. Saqib, D. Errandonea, Li Yang, Yongsheng Zhao, Yukai Zhuang, Guoying Gao, Lin Wang and Yongjun Tian
    Metallization and superconductivity with Tc > 12 K in transition metal dichalcogenide HfS2 under pressure
    Mater. Today Phys. 34, 101091 (2023)
  43. Peng-Hu Du, Dongyuan Ni, Yiheng Shen, Jiewei Cheng, Changsheng Hou, and Qiang Sun
    Penta-MN8 family: First realization of type-5 pentagonal tessellation in 2D hexagonal crystals with intriguing properties
    Mater. Today Phys. 38, 101259 (2023)
  44. P.F. Shan, X. Han, X. Li, Z.Y. Liu, P.T. Yang, B.S. Wang, J.F. Wang, H.Y. Liu, Y.G. Shi, J.P. Sun and , J.-G. Cheng
    Pressure-induced metallic state in a van der Waals cluster Mott insulator Nb3Cl8
    Mater. Today Phys. 38, 101267 (2023)
  45. Han-Bin Ding, Li-Yun Wu, Yu-Jie Feng, Rui Niu, Ying-Ming Liu, Guo-Hua Zhong, Chun-Lei Yang, Xiao-Jia Chen and Hai-Qing Lin
    Superconductivity at 117 K in H-doped diamond
    Mater. Today Phys. 35, 101115 (2023)
  46. Xudong Wei, Xiaokuan Hao, Aitor Bergara, Eva Zurek, Xiaowei Liang, Linyan Wang, Xiaoxu Song, Peifang Li, Lin Wang, Guoying Gao and Yongjun Tian
    Designing ternary superconducting hydrides with A15-type structure at moderate pressures
    Mater. Today Phys. 34, 101086 (2023)
  47. Yuanhui Sun and Maosheng Miao
    Chemical templates that assemble the metal superhydrides
    Chem 9, 443 (2023)
  48. Da Wang, Jia Yu, Xiaobin Yin, Sen Shao, Qianqian Li, Yanchao Wang, Maxim Avdeev, Liquan Chen and Siqi Shi
    A customized strategy to design intercalation-type Li-free cathodes for all- solid-state batteries
    Natl. Sci. Rev. 10, nwad010 (2023)
  49. Cuiying Pei, Jianfeng Zhang, Qi Wang, Yi Zhao, Lingling Gao, Chunsheng Gong, Shangjie Tian, Ruitao Luo, Mingtao Li, Wenge Yang, Zhong-Yi Lu, Hechang Lei, Kai Liu and Yanpeng Qi
    Pressure-induced superconductivity at 32 K in MoB2
    Natl. Sci. Rev. 10, nwad034 (2023)
  50. Shuai Han, Linchao Yu, Yunxian Liu, Bo Zhao, Chao Wang, Xin Chen, Yongsheng Zhang, Runze Yu and Xiaobing Liu
    Clathrate-Like Alkali and Alkaline-Earth Metal Borides: A New Family of Superconductors with Superior Hardness
    Adv. Funct. Mater. 33, 2213377 (2023)
  51. Yu Liu, Wenlong Li, Fengyu Li and Zhongfang Chen
    Computational discovery of diverse functionalities in two-dimensional square disulfide monolayers: auxetic behavior, high curie temperature ferromagnets, electrocatalysts, and photocatalysts
    J. Mater. Chem. A, 11, 20254 (2023)
  52. Ben-Chao Zhu, Guang-Hui Liu, Ping-Ji Deng, Chun-Jing Liu, Yan-Hua Liao, Lu Zeng and Jun Zhao
    Study of the hydrogen absorption behaviour of a "number-sensitive" Mg atom: ultra-high hydrogen storage in MgHn (n=1-20) clusters
    J. Mater. Chem. A, 11,13774 (2023)
  53. Huan Lou and Guochun Yang
    A metallic La3C2 monolayer with remarkable activity for the hydrogen evolution reaction: a first-principles study
    J. Mater. Chem. A, 11, 6394 (2023)
  54. Ben-Chao Zhu, Guang-Hui Liu, Ping-Ji Deng, Chun-Jing Liu, Yan-Hua Liao, Lu Zeng and Jun Zhao
    Study of the hydrogen absorption behaviour of a number-sensitive Mg atom: ultra-high hydrogen storage in MgHn (n=1-20) clusters
    J. Mater. Chem. A, 11, 13774 (2023)
  55. Cheng He, Jianglong Ma, Yibo Wu and Wenxue Zhang
    Design of novel transition-metal-doped C4N4 as highly effective electrocatalysts for nitrogen fixation with a new intrinsic descriptor
    J. Energy. Chem. 84, 131 (2023)
  56. Feilong Wang, Meiling Xu, Shuyi Lin, Jian Hao, Yanchao Wang, Hong Jian Zhao and Yinwei Li
    Be2C5 Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries
    PRX energy 2, 033012 (2023)
  57. Ahmad Sohib, Muhammad Alief Irham, Jotti Karunawan, Sigit Puji Santosa, Octia Floweri and Ferry Iskandar
    Interface Analysis of LiCl as a Protective Layer of Li1.3Al0.3Ti1.7(PO4)3 for Electrochemically Stabilized All-Solid-State Li-Metal Batteries
    ACS Appl. Mater. Interfaces 15, 16562 (2023)
  58. Yuchen Xiang, Yuting Sun, Yu Liu, Yuejie Liu and Jingxiang Zhao
    Computational Design of a Two-Dimensional Copper Carbide Monolayer as a Highly Efficient Catalyst for Carbon Monoxide Electroreduction to Ethanol
    ACS Appl. Mater.Interfaces 15, 13033 (2023)
  59. Jing Xu, Yuqi Wang, Siyuan Wu, Qifan Yang, Xiao Fu, Ruijuan Xiao and Hong Li
    New Halide-Based Sodium-Ion Conductors Na3Y2Cl9 Inversely Designed by Building Block Construction
    ACS Appl. Mater. Interfaces 15, 21086 (2023)
  60. Zizhao Liu, Ye Tao, Zhiqiang Cui, Yi Ji, Xuhan Zhou, Peigen Li, Yunwei Zhang and Dingyong Zhong
    A two-dimensional tetragonal structure of vanadium telluride
    Nano Res. 16, 7749 (2023)
  61. Qiang Lu, Lian-Lian Zhang and Wei-Jiang Gong
    Monolayer and bilayer AsC5 as promising anode materials for Na-ion batteries
    J. Power Sources 580, 233439 (2023)
  62. Guangyang Dai, Yating Jia, Bo Gao, Yi Peng, Jianfa Zhao, Yanming Ma, Changfeng Chen, Jinlong Zhu, Quan Li, Runze Yu and Changqing Jin
    Pressure-induced superconductivity in the nonsymmorphic topological insulator KHgAs
    NPG Asia Mater. 15, 52 (2023)
  63. Ao Zhang, Yangfan Cui, Jincheng Yue, Junda Li, Yilong Pan, Xin Chen, Yanhui Liu and Tian Cui
    Pressure-induced enhancement of thermoelectric performance of CoP3by the structural phase transition
    Acta Mater. 248, 118773 (2023)
  64. Xiao L. Pan, Hong X. Song, H. Wang, F.C. Wu, Y.C. Gan, Xiang R. Chen, Ying Chen, and Hua Y. Geng
    Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure
    Acta Mater. 263, 119489 (2023)
  65. Xianqi Song, Chang Liu, Quan Li, Yanming Ma and Changfeng Chen
    Intrinsic dense twinning via release of native strain
    Acta Mater. 257, 119151 (2023)
  66. Sitong Liu, Lina Bai, Jiahui Wang, Mingyi Zhang and Li Niu
    A first-principles study of functionalization effects on mechanical stability and electronic structure of Mo2B2 monolayers
    Mater. Lett. 351, 135068 (2023)
  67. Yaxin Gao, Sha Li, Xiao Cheng Zeng and Menghao Wu
    Exploitation of mixed-valency chemistry for designing a monolayer with double ferroelectricity and triferroic couplings
    Nanoscale, 15, 13567 (2023)
  68. Jiafei Pang, Wenyuan Jin, Xiaoyu Kuang and Cheng Lu
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    Stable multifunctional aluminum phosphides at high pressures
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    Prediction of a reservoir of N-rich high-energy density material at the Earth's mantle
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    A novel phase of superionic conductor β′-Na3PS4 with a large band gap and a low migration barrier
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    Quantum anomalous Hall effect with a high and tunable Chern number in monolayer NdN2
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    Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure
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    Photoluminescence and energy transfer mechanisms of Tm3+ doped Y2O3 laser crystals: experimental and theoretical insights
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    Superconducting H-7 chain in gallium hydrides at high pressure
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    A computational study on bifunctional 1T-MnS2 with an adsorption-catalysis effect for lithium-sulfur batteries
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    Structural evolution, charge transfer and bonding properties of medium-sized atomic rubidium-doped boron clusters
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    Theoretical investigations on the structures and electronic and optical properties of neutral and anionicM2-doped B24 clusters (M = Li, Na, and K)
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    Investigating the structural and electronic properties of anionic calcium-doped magnesium clusters
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    Research progress of high hardness B-C-O compounds
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    Superhard orthorhombic BCN allotropes: oIm12-BCN and oPm12-BCN
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    Fluorine and oxygen terminated hexagonal diamond (100) surfaces for nitrogen-vacancy based quantum sensors
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    Hybrid nodal-chain semimetal with emergent flat band in MgCaN2
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    Theoretical study on geometric structures and hydrogen storage in anionic CeH−𝑛 (𝑛=2–20)nanoclusters
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    The mechanical, lattice dynamics, thermal and intrinsic magnetic properties of novel orthorhombic L10-like type FePt alloy
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    Theoretical study on mechanical and electronic properties of ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2 and Sc0.5Ta0.5B2
    Mater. Today Commun. 35, 105760 (2023)
  173. Chun Gao, Guina Guo, Shuxian Hu, Haitao Liu, Wenli Zou, Ping Zhang and Jun Yan
    Structures and stabilities of UPb𝑛(n & LE; 18) clusters: A first-principles global optimization calculation
    Mater. Today Commun. 36, 106585 (2023)
  174. Yu-Sheng X, Dong Die and Ben-Xia Zheng
    Growth pattern and electronic and magnetic properties of Cr-doped silver clusters
    J Comput Chem. 44, 2284 (2023)
  175. KeXu, Haifei Qin, Jiao Chen, Xinyong Cai, Panlong Kong, Li Liu, Bai Sun and Yuanzheng Chen
    Metal halide HgI2 monolayer with auxetic property and photocatalysis application
    Comp. Mater. Sci. 219, 112007 (2023)
  176. Yang Xiao, Meng Ju and Na Zhao
    Deciphering the structural evolutions and electronic features of Nd3+: K2YF5 nanocrystals
    Comp. Mater. Sci. 231 , 112574 (2023)
  177. Zhaobin Zhang, Jianfu Li, Yang Lv, Yanlei Geng, Zhenzhen Xu, Yong Liu, Jianan Yuan, and Xiaoli Wang
    Weakness of ionic bonds and solid decomposition in calcium phosphides under high pressure
    Comp. Mater. Sci. 231 , 112594 (2023)
  178. Yangwu Tong, Huimin Tang and Yong Yang
    Structural and electronic properties of Ta2O5 with one formula unit application
    Comp. Mater. Sci. 230, 112482 (2023)
  179. Gangtai Zhang, Yunmei Song, Tingting Bai, Meng Zhang and Ting Liu
    Crystal structure and physical properties of Ti2B5 predicted by first principles calculations Author links open overlay panel
    Comp. Mater. Sci. 228, 112379 (2023)
  180. Hong Xing Li, Kai Ge Cheng, Jin Chan Wang, Zhi Ping Liu, Hang He and Ya Ru Zhao
    Probing the structural evolution, electronic and vibrational properties of anionic sodium-doped magnesium clusters
    Comp. Mater. Sci. 226, 112212 (2023)
  181. Jiani Lin and Pengfei Guan
    Polymeric nitrogen in alkaline earth metal N-rich nitrides (MN2, M = Be, Mg, Ca, Sr, and Ba): A first-principles study
    Comp. Mater. Sci 229, 112427 (2023)
  182. Xiao L. Pan, Hao Wang, Lei L. Zhang, Yu F. Wang, Xiang R. Chen, Hua Y. Geng and Ying Chen
    Prediction of novel final phases in aged uranium-niobium alloys
    J. Nucl. Mater. 579, 154394 (2023)
  183. Liang Ma, Lingrui Wang, Yifang Yuan, Haizhong Guo and Hongbo Wang
    High-Temperature Superconductivity in Doped Boron Clathrates
    Chinese Phys. Lett. 40, 086201 (2023)
  184. Zhenzhen Xu , Jianfu Li , Yanlei Geng , Zhaobin Zhang , Yang Lv , Chao Zhang , Qinglin Wang and Xiaoli Wang
    Regulation of Ionic Bond in Group IIB Transition Metal Iodides
    Chinese Phys. Lett. 40, 076201 (2023)
  185. Teng Xin Huang, Yu Quan Yuan, Jun Jie Ding, Yuan Yuan Li, Qing Yang Li, Guo Li Chen and Wei Lin
    Probing the Structural Evolution, Stabilities and Properties of LiBn(n = 2–12) Clusters
    J. Clust. Sci. (2023)
  186. Artur P. Durajski and Radoslaw Szczesniak
    First-Principles Estimation of Low-Pressure Superconductivity in KC2H8 Ternary Hydride
    Phys. Status Solidi RRL 2300043 (2023)
  187. Kewei Ding, Peng Wang, Wenli Zhou, Hongguang Xu, Zhongxue Ge, Weijun Zheng and Cheng Lu
    Polynitrogen clusters interaction with water: experimental and theoretical perspectives
    J. Phys. D: Appl. Phys. 56, 455301 (2023)
  188. Hang Yang, Yan-Fei Hu, Yu-Quan Yuan and Jun-Jie Ding
    Probing the structural evolution and stabilities of CsBn0/- (n=2-12) clusters
    Physica B: Condensed Matter 652, 414628 (2023)
  189. Hongyu Liu, Shiyin Ma, Huan Li, Runyu Zhou and, Tao Gao
    Structural and electronic phase transitions of thorium monoxide from first-principles calculations
    Physica B 671, 415451 (2023)
  190. H. Wu, Yi X. Wang, Zheng X. Yan, W. Liu, Zhao Q. Wang and Jian B. Gu
    Phase stability, mechanical properties and thermal conductivity of technetium diborides in different crystal structures
    Appl. Phys. A 129, 175 (2023)
  191. Bole Chen, Kaihua He, Wei Dai, Gennady Gutsev and Cheng Lu
    Geometric and electronic diversity of metal doped boron clusters
    J. Phys.: Condens. Mat. 35, 183002 (2023)
  192. Yuanyuan Wang, Zhihui Li, Shifeng Niu, Wencai Yi, Shuang Liu, Zhen Yao and Bingbing Liu
    Cerium-promoted conversion of dinitrogen into high-energy-density material CeN6 under moderate pressure
    Matter Radiat. Extremes 8, 038401 (2023)
  193. Zixuan Guo ; Xing Li ; Aitor Bergara ; Shicong Ding ; Xiaohua Zhang and Guochun Yang
    Pressure-induced evolution of stoichiometries and electronic structures of host-guest Na-B compounds
    Matter Radiat. Extremes 8, 068401 (2023)
  194. Bo Jin, Yuanyuan Liu, Zhen Yao, Shuang Liu and Peng Wang
    Novel nitrogen-rich lanthanum nitrides induced by the ligand effect under pressure
    Dalton Trans. 52, 14142 (2023)
  195. Peixin Fu, Siyu Jin, Lili Zhang, Yuanyuan Jin, Bole Chen and Ruizhi Qiu
    Structural evolution and stability of plutonium oxide clusters
    Molecular Physics e2257814 (2023)
  196. Guokun Xie, Yinxing Li, Zheng Zhao and Ningning Wang
    Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations
    Molecular Physics e2267687 (2023)
  197. Jia Hui Gao, Yu Quan Yuan, Yuan Yuan Li, Xin Cheng Zhang, Ying Ying Wang, Ting Liu and Jing Yang
    Geometry and electronic properties of alkali metal (rubidium) doped boron clusters
    Int J Quantum Chem. e27250 (2023)
  198. Jing-Ru Liu, Dong Die and Xiao-Yu Kuang
    Insights into the growth law, electronic properties and spectra of Feλn (n=3-18;λ=0, ±1) clusters
    Int J Quantum Chem. 123, e27206 (2023)
  199. Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao and Jiayu Dai
    Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study
    J. Appl. Phys. 133, 095901 (2023)
  200. Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao and Jiayu Dai
    Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study
    J. Appl. Phys. 133, 095901 (2023)
  201. Weihua Ji, Xin Chen, Qiang Li, Kun Lin, Jinxia Deng and Xianran Xing
    Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual-Interfacial Sites
    Eur. J. Inorg. Chem. 26, e202200656 (2023)
  202. Wen-Xia Yu, Bin Liu, Wei-Qing Huang, Hong Zhou and Sheng-Yi Xie
    Phase evolution for oxidizing bismuth selenide
    J. Phys.:Condens. Matter 35, 075401 (2023)
  203. Xinlei Gao, Shuli Wei, Yanhui Guo, Guowei Yin, Yue Meng, Xiaoshi Ju, Qiang Chang and Yuping Sun
    A newly predicted stable calcium argon compound by ab initio calculations under high pressure
    J. Phys.:Condens. Matter 36, 095402 (2023)
  204. Jingning Zuo, Lili Zhang, Bole Chen, Kaihua He, W. Dai, Kewei Ding, Cheng Lu
    Geometric and electronic structures of medium-sized boron clusters doped with plutonium
    J. Phys.:Condens. Matter 36 015302 (2023)
  205. Qun Wei, Yaqiong Yan, Xiaofei Jia, Haiyan Yan, Meiguang Zhang, Zhenhua Wu and Yingjiao Zhou
    Stability and electronic structures of Cmmm-Pt3M alloys
    Phys. Lett. A 457, 128540 (2023)
  206. Xiao Z. Yan, Zhao L. Zhang, Yang M. Chen and Fang G. Kuang
    Prediction of Superconductivity in Clathrate Er Hydrides under High Pressure
    Crtstal 13, 792 (2023)
  207. Jing Zhao, Zhongtang Huo , Shuailei Xu , Mei Xiong , Dezheng Liu , YiKun Wang and Xin Jia
    Novel Functional Materials of Hydrogen Storage B20N24: A First-Principles Calculation
    Crystals 13, 1029 (2023)
  208. Ran Liu, Dongxue Wang, Dan Xu, Bo Jin, Miao Liu, Ran Liu, Yuanyuan Wang, Yi Li, Shuang Liu, Zhen Yao, Shifeng Niu and Peng Wang
    High nitrogen polymer in silver polynitrides
    J. Phys.: Condens. Matter 35, 355701 (2023)
  209. Jing-Ru Liu, Dong Die and Xiao-Yu Kuang
    Insights into the growth law, electronic properties and spectra of Fenlambda (n=3-18;lambda=0, +/- 1) clusters
    Int J Quantum Chem. 123, e27206. (2023)
  210. Chen Li, Yangtong Luo, Zhangyan Wang, Chengyong Zhong and Shuo Li
    An Ideal Two-Dimensional Porous B4O2 as Anode Material for Enhancing Ion Storage Performance
    Electron. Mater. Lett (2023)
  211. Yanqiu Zheng, Yu Liang, Zhe Wang, Yun Wang, Xiang Li, Jiale Yu, Cheng Zhan and Fang Wu
    A theoretical investigation on the two-dimensional Fe/Mn tricarbides (XC3) as promising electrode materials for lithium-ion batteries
    J Phys. Chem. Solids 182, 111572 (2023)
  212. Qian Zhang, Zhibo Pang, Yi Li, Yifan Cheng, Mingsheng Liu, Mei Xiong, Shaopei Jia, Qisong Li, Yufei Gao, Yunchao Mu and Quan Huang
    A new tetragonal superhard carbon allotrope with unusual stress-strain behavior
    Solid State Commun. 366, 115153 (2023)
  213. Guoliang Yu , Taimin Cheng, and Xinxin Zhang
    Exploration of novel structures and related physical properties of Fe2Pt ordered alloys
    Solid State Sciences 146, 107380 (2023)
  214. Shouxin Cui, Wenxia Feng, Zhenbao Feng, Guozhao Zhang, Feng Guo, Guiqing Zhang, Jun Li and Cailong Liu
    First-principles predictions of stable structure of AuAl2 under high pressure
    Solid State Commun. 359, 115009(2023)
  215. Binhua Chu, Yu Huang, Xin Bing, Dehua Wang and Yuan Zhao
    Structural, mechanical, and electronic properties of Ta2B by First-principle calculations
    Solid State Commun. 371, 115271 (2023)
  216. Rojalina Priyadarshini, Hillol Joardar, Sukant Kishoro Bisoy and Tanmaya Badapanda
    Crystal structural prediction of perovskite materials using machine learning: A comparative study
    Solid State Commun. 361, 115062 (2023)
  217. Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, Hang Yang, Jia Hui Gao, Guo Li Chen, Yan Fei Hu and Jing Yang
    Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/- (n=1-12)
    Eur. Phys. J. D 77, 114 (2023)
  218. Lingjuan Hao, Zhongtang Huo, Qi Gao, Yungao Gu, Yanjie Zhao, Feifei Ling, Zhikang Yuan, Yang Zhang and Dongli Yu
    Prediction of a novel orthorhombic LiBH phase and hydrogen adsorption at ambient pressure
    Physica B 666, 415126 (2023)
  219. Quanmin Xie, Xuwen Liu, Zheng Zhang, Xinzhe Nian, and Lei Chen
    Investigation of mechanical and electronic properties of a novel quaternary transition-metal nitride Ti0.25W0.25V0.25Ta0.25N
    Mater. Chem. Phys. 310, 128467 (2023)
  220. Yuan Yuan Li, Yan Fei Hu, Qi Lai, Yu Quan Yuan, Teng Xin Huang, Qing Yang Li and Hong Bin Huang
    Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters
    Mol. Phys. 121 (2023)
  221. Yu-Huan Li
    Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure
    Phys. Status Solidi B 260, 2300196 (2023)
  222. Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong and Kunming Pan
    Prediction of four Si3N4 compounds by first-principles calculations
    AIP Advances 13, 045310 (2023)
  223. Xiaoyun Wang, Tao Jing and Dongmei Liang
    Two-Dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery
    Chin. Phys. B 32, 067102 (2023)
  224. Yan-Qi Wang, Chuan-Zhao Zhang, Jin-Quan Zhang, Song Li,Meng Ju,Wei-Guo Sun, Xi-Long Dou and Yuan-Yuan Jin
    A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure
    Chin. Phys. B 32, 097402 (2023)
  225. Yuanqi Jiang and Ping Peng
    Predicting novel atomic structure of the lowest-energy FenP13−n (n = 0–13) clusters: A new parameter for characterizing chemical stability
    Chin. Phys. B 32, 047102 (2023)
  226. Shi-Tai Guo, Zhen-Zhen Xu, Yan-Lei Geng , Qi Rui, Dian-Chen Du, Jian-Fu Li and Xiao-Li Wang
    Chair-like N66- in AlN3 with high-energy density
    Chin. Phys. B 32, 126202 (2023)
  227. Junyu Shen, Qingzhuo Duan, Junyi Miao, Shi He, Kaihua He, Wei Dai and Cheng Lu
    New CNO Compounds as High Energy Density Materials
    Chin. Phys. B 32, 096302 (2023)
  228. Mei-Guang Zhang, Lei Chen, Long Feng, Huan-Huan Tuo, Yun Zhang, Qun Wei and Pei-Fang Li
    Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe2
    Chin. Phys. B 32, 086101 (2023)
  229. Junyu Shen, Qingzhuo Duan, Junyi Miao, Shi He, Kaihua He, Wei Dai and Cheng Lu
    New carbon-nitrogen-oxygen compounds as high energy density materials
    Chin. Phys. B 32, 096302 (2023)
  230. Guo, Lanci and Zhang, Jurong
    New MgO-H2O compounds at extreme conditions
    Chin. Phys. B 32, 076201 (2023)
  231. Yuanqi Jiang and Ping Peng
    Predicting novel atomic structure of the lowest-energy FenP13-n (n=0-13) clusters: A new parameter for characterizing chemical stability
    Chin. Phys. B 32, 047102 (2023)
  232. Xu-Han Shi, Zhi-Hui Li, Yuanyuan Liu, Yuanyuan Wang, Ran Liu, Kuo Hu and Zhen Yao
    High-pressure new phases of V-N compounds
    Chin. Phys. B 32, 056103 (2023)
  233. Xiao-Yi Zhang , Ya-Ru Zhao, Hong-Xing Li , Kai-Ge Cheng , Zi-Rui Liu, Zhi-Ping Liu and Hang He
    Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions
    Chin. Phys. B 32, 066102 (2023)
  234. Shenshen Yan, Yan Liu, Zi Wang, Xiaohua Lan, Yi Wang and Jie Ren
    Designing radiative cooling metamaterials for passive thermal management by particle swarm optimization
    Chin. Phys. B 32, 057802 (2023)
  235. Yizhi Wang, Xiuhua Cui, Jing Liu, Qun Jing, Haiming Duan and Haibin Cao
    The geometries and electronic structures of ZrnCu(n=2~12) clusters: A joint machine learning potential-density functional theory investigation
    Chin. Phys. B (2023)
  236. Lanci Guo and Jurong Zhang
    New MgO-H2O compounds at extreme conditions
    Chin. Phys. B 32, 076201 (2023)
  237. Quan Yuan, Cui-Yan Xu, Yuan-Yuan Wang, Yi Li , Jing Fu, and Zhen Yao
    Interception of chain shape Ce nitrides at ambient conditions
    Chinese J. Phys. 86, 66 (2023)
  238. Haidi Wang, Tao Li, Yufan Yao, Xiaofeng Liu， Weiduo Zhu， Zhao Chen, Zhongjun Li and Wei Hu
    Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy
    Chin. J. Chem. phys. 36, 573 (2023)
  239. Yan Gao, Tian Cui and Da Li
    Unexpected d−p Orbital Covalent Interaction Between the Non-d-block Main-group Metal Tellurium and Fluorine at High Pressure
    Fundamental Research (2023)
  240. Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, Hang Yang, Jia Hui Gao, Guo Li Chen, Yan Fei Hu and Jing Yang
    Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)
    Eur. Phys. J. D 77, 114 (2023)
  241. Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong and Kunming Pan
    Prediction of four Si3N4 compounds by first-principles calculations
    AIP Advances 13, 045310 (2023)
  242. Junhui Peng and Evgenii Tikhonov
    Predicted bismuth–tellurium under high pressures
    Phase Transit. 96, 328 (2023)
  243. Hong-Yun Wu, Hui Tang, Guo-Yong Shi, Kun Cao, Tian-Tian Liu, Yue-Hua Su, Chao Zhang and Hong Jiang
    Two new barium phosphides predicted by first-principles evolutionary algorithm
    Int. J. Mod. Phys. C 34, 2350129 (2023)
  244. Jiang Li, Deqiang Yin and Yi Qin
    Carbon materials: structures, properties, synthesis and applications
    Manufacturing Rev. 10, 13 (2023)
  245. Xiao Xue, Jiahui Yu, Dawei Zhou  Chunying Pu
    Theoretical Predition of Two-dimensional SiGeP2 by the Global Optimization Method
    J. Wuhan Univ. Technol.-Mat. Sci. Edit. 38, 1010 (2023)
  246. Guo Li Chen, Yu Quan Yuan, Chun Ping Wang, Ying Ying Wang, Ting Liu, Teng Xin Huang, Wei Lin and Jing Yang
    Structural and electronic properties of neutral boron clusters doped with two potassium atoms
    J. Korean Phys. Soc. 82, 1171 (2023)

2022

  1. Yan Liu, Rui Wang, Zhigang Wang, Da Li and Tian Cui
    Formation of twelve-fold iodine coordination at high pressure
    Nature Commun. 13, 412 (2022)
  2. Hong Fang and Puru Jena
    Argyrodite-type advanced lithium conductors and transport mechanisms beyond peddle-wheel effect
    Nature Commun. 13, 2078 (2022)
  3. Feng Ke, Jiejuan Yan, Shanyuan Niu, Jiajia Wen, Ketao Yin, Hong Yang, NathanR.Wolf, Yan-Kai Tzeng, Hemamala I. Karunadasa, Young S. Lee, Wendy L.Mao and Yu Lin
    Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3
    Nature Commun. 13, 7067 (2022)
  4. Wencheng Lu, Siyu Liu, Guangtao Liu, Kun Hao, Mi Zhou, Pengyue Gao, Hongbo Wang, Jian Lv, Huiyang Gou, Guochun Yang, Yanchao Wang and Yanming Ma
    Disproportionation of SO2 at High Pressure and Temperature
    Phys. Rev. Lett. 128, 106001 (2022)
  5. Pin-Wen Guan, Ying Sun, Russell J. Hemley, Hanyu Liu, Yanming Ma, and Venkatasubramanian Viswanathan
    Low-Pressure Electrochemical Synthesis of Complex High-Pressure Superconducting Superhydrides
    Phys. Rev. Lett. 128, 186001 (2022)
  6. Bijuan Chen, Mingfeng Tian, Jurong Zhang, Bing Li, Yuming Xiao, Paul Chow, Curtis Kenney-Benson, Hongshan Deng, Jianbo Zhang, Raimundas Sereika, Xia Yin, Dong Wang, Xinguo Hong, Changqing Jin, Yan Bi, Hanyu Liu, Haifeng Liu, Jun Li, Ke Jin, Qiang Wu, Jun Chang, Yang Ding and Ho-kwang Mao
    Novel Valence Transition in Elemental Metal Europium around 80 GPa
    Phys. Rev. Lett. 129, 016401 (2022)
  7. Dongbao Luo, Ketao Yin and Richard Dronskowski
    Existence of BeCN2 and Its First-Principles Phase Diagram: Be and C Introducing Structural Diversity
    J. Am. Chem. Soc. 114, 5155 (2022)
  8. Xin Qu, Lihua Yang, Jian Lv, Yu Xie, Jinghai Yang, Yukai Zhang, Yanchao Wang, Jijun Zhao, Zhongfang Chen and Yanming Ma
    Particle Swarm Predictions of a SrB8 Monolayer with 12-Fold Metal Coordination
    J. Am. Chem. Soc. 144, 11120 (2022)
  9. Xin Zhong, Ying Sun, Toshiaki Iitaka, Meiling Xu, Hanyu Liu, Russell J. Hemley, Changfeng Chen and Yanming Ma
    Prediction of Above-Room-Temperature Superconductivity in Lanthanide/Actinide Extreme Superhydrides
    J. Am. Chem. Soc. 144, 13394 (2022)
  10. Hang Zhai, Rui Xu, Jianhong Dai, Xiaoli Ma, Xiaohui Yu, Quan Li and Yanming Ma
    Stabilized Nitrogen Framework Anions in the Ga−N System
    J. Am. Chem. Soc. (2022)
  11. Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui and Gabriel Merino
    Be4B12+: A Covalently Bonded Archimedean Beryllo-Borospherene
    Angew. Chem. Int. Edit. e202208152 (2022)
  12. Junjie Wang, Tianping Ying, Jun Deng, Cuiying Pei, Tongxu Yu, Xu Chen, Yimin Wan, Mingzhang Yang, Weiyi Dai, Dongliang Yang, Yanchun Li, Shiyan Li, Soshi Iimura, Shixuan Du, Hideo Hosono, Yanpeng Qi and Jian-gang Guo
    Superconductivity in an Orbital-reoriented SnAs Square Lattice: a Case Study of Li0.6Sn2As2 and NaSnAs
    Angew. Chem. Int. Edit. e202216086 (2022)
  13. Jingwen Zhou, Tianshuai Wang, Lin Chen, Lingwen Liao, Yunhao Wang, Shibo Xi, Bo Chen, Ting Lin, Qinghua Zhang, Chenliang Ye, Xichen Zhou, Zhiqiang Guan, Li Zhai, Zhen He, Gang Wang, Juan Wang, Jinli Yu, Yangbo Ma, Pengyi Lu, Yuecheng Xiong, Shiyao Lu, Ye Chen, Bin Wang, Chun-Sing Lee, Jianli Cheng, Lin Gu, Tianshou Zhao and Zhanxi Fan
    Boosting the reaction kinetics in aprotic lithium-carbon dioxide batteries with unconventional phase metal nanomaterials
    Proc. Natl. Acad. Sci. USA 119, e2204666119 (2022)
  14. Chengxi Huang, Jian Zhou, Huasheng Sun, Fang Wu, Yusheng Hou and Erjun Kan
    Toward Room-Temperature Electrical Control of Magnetic Order in Multiferroic van der Waals Materials
    Nano Lett. 22, 5191 (2022)
  15. Sol Lee, Yangjin Lee, Li Ping Ding, Kihyun Lee, Feng Ding and Kwanpyo Kim
    Atomically Sharp, Closed Bilayer Phosphorene Edges by Self-Passivation
    ACS Nano (2022)
  16. Jingjing Jia, Zhongxu Wang, Yu Liu, Fengyu Li, Yongchen Shang, Yuejie Liu, Qinghai Cai and Jingxiang Zhao
    A metallic Cu2N monolayer with planar tetracoordinated nitrogen as a promising catalyst for CO2 electroreduction
    J. Mater. Chem. A, 10, 1560 (2022)
  17. Xing Li, Xiaohua Zhang, Aitor Bergara, Guoying Gao, Yong Liu and Guochun Yang
    Superconducting LaP2H2 with graphenelike phosphorus layers
    Phys. Rev. B 105, 024504 (2022)
  18. Kaixuan Zhao, Qianyi Wang, Wenjing Li, Qiuping Yang, Hong Yu, Fanjunjie Han, Hanyu Liu and Shoutao Zhang
    Orthorhombic ScB3 and hexagonal ScB6 with high hardness
    Phys. Rev. B 105, 094104 (2022)
  19. Ying Sun, Xue Li, Toshiaki Iitaka, Hanyu Liu and Yu Xie
    Crystal structures and superconductivity of carbonaceous sulfur hydrides at pressures up to 300 GPa
    Phys. Rev. B 105, 134501 (2022)
  20. Ziji Shao, Jinghua Liang, Qirui Cui, Mairbek Chshiev, Albert Fert, Tiejun Zhou and Hongxin Yang
    Multiferroic materials based on transition-metal dichalcogenides: Potential platform for reversible control of Dzyaloshinskii-Moriya interaction and skyrmion via electric field
    Phys. Rev. B 105, 174404 (2022)
  21. Peiyu Zhang, Xue Li, Xin Yang, Hui Wang, Yansun Yao and Hanyu Liu
    Path to high-Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate
    Phys. Rev. B 105, 094503 (2022)
  22. Zheng-Wei Liao, Zhen Zhang, Jing-Yang You, Bo Gu and Gang Su
    Enhanced superconductivity in C-S-H compounds at high pressure
    Phys. Rev. B 105, L020510 (2022)
  23. Kai Hu, Qingjun Tong, Li-Min Guan, Dahui Wang and Jinqing Yu
    Crystal structure evolution and superconductivity of the ternary hydride CSH3 under pressure
    Phys. Rev. B 105, 094108 (2022)
  24. Yu-Long Hai, Hui-Li Tian, Meng-Jing Jiang, Han-Bin Ding, Yu-Jie Feng, Guo-Hua Zhong, Chun-Lei Yang, Xiao-Jia Chen and Hai-Qing Lin
    Prediction of high-Tc superconductivity in H6SX (X = Cl, Br) at pressures below one megabar
    Phys. Rev. B 105, L180508 (2022)
  25. Meng Wang, Yu Wang, Zhiyong Yang, Jing Fan, Baobing Zheng, Rui Wang and Xiaozhi Wu
    Symmetry-enforced nodal cage phonons in Th2BC2
    Phys. Rev. B 105, 174309 (2022)
  26. Qingzhuo Duan, Junyu Shen, Xin Zhong, Haiyan Lu and Cheng Lu
    Structural phase transition and superconductivity of ytterbium under high pressure
    Phys. Rev. B 105, 214503 (2022)
  27. Zhiyuan Tang, Yancong Chen, Yue Zheng, and Xin Luo
    Strain engineering magnetocrystalline anisotropy in strongly correlated VTe2 with room-temperature ferromagnetism
    Phys. Rev. B 105, 214403 (2022)
  28. Simin Li, Haiyan Wang, Weiguo Sun, Cheng Lu and Feng Peng
    Superconductivity in compressed ternary alkaline boron hydrides
    Phys. Rev. B 105, 224107 (2022)
  29. Pan Zhang, Jingming Shi, Wenwen Cui, Cailong Liu, Shicong Ding, Kang Yang, Jian Hao and Yinwei Li
    Formation of NH3-Xe compound at the extreme condition of planetary interiors
    Phys. Rev. B 105, 214109 (2022)
  30. Shicong Ding, Pan Zhang, Kang Yang, Cailong Liu, Jian Hao, Wenwen Cui, Jingming Shi and Yinwei Li
    Formation of solid SiO2He compound at high pressure and high temperature
    Phys. Rev. B 106, 024102 (2022)
  31. Xu Yan, Shicong Ding, Xiaohua Zhang, Aitor Bergara, Yong Liu, Yanchao Wang, Xiang-Feng Zhou and Guochun Yang
    Enhanced superconductivity in CuH2 monolayers
    Phys. Rev. B 106, 014514 (2022)
  32. Ying Sun, Yanchao Wang, Xin Zhong, Yu Xie and Hanyu Liu
    High-temperature superconducting ternary Li-R-H superhydrides at high pressures (R = Sc, Y, La)
    Phys. Rev. B 106, 024519 (2022)
  33. Yaorong Luo, Hao Tian, Xu Li, Lan Chen, Yurong Yang and Di Wu
    Diversity of structural phases in AGeX3 halides
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    Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms
    Comp. Mater. Sci. 210, 111440 (2022)
  146. Yu-Jin Li, Yu-Jie Hao, Ke Jiang, Lu Zeng and Feng-Yue Sun
    Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMg−n (n = 2–12) DFT study
    Comp. Mater. Sci. 210, 111444 (2022)
  147. Jiahui Wang, Lina Bai, Lili Wu and Li Niu
    Ordered double transition metal MBene: the hexagonal ScTiB2 monolayer as a superior anode material for lithium-ion batteries
    Comp. Mater. Sci. 214, 111736 (2022)
  148. Yaqiong Yan, Qun Wei, Haiyan Yan, Zhenhua Wu and Meiguang Zhang
    Stability and electronic properties of five new ternary tantalum carbonitrides
    Comp. Mater. Sci. 214, 111728 (2022)
  149. Haimin Zhang, Yongchun Luo, Fuling Tang, Yujie Xiang, Chen Wu and Boyang Lin
    Roles of hydrogen in structural stability and electronic property of bulk hydrogenated amorphous silicon
    Comp. Mater. Sci. (2021)
  150. Hongming Jiang, Yanfei Hu, Hang Yang, Yuquan Yuan, Hong Jia, Feng Peng and Hongbin Huang
    Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters
    Comp. Mater. Sci. (2022)
  151. Natalia V. Solomatova, Razvan Caracas, Luca Bindi and Paul D. Asimow
    Ab initio study of the structure and relative stability of MgSiO4H2 polymorphs at high pressures and temperatures
    Am. Mineral. 107, 781 (2022)
  152. Li Zhu, Mengdong Ma, Qi Gao, Baozhong Li, Xudong Wei, Mei Xiong, Zhisheng Zhao and Julong He
    Prediction of a series of superhard BC4N structures
    Diam. Relat. Mater,127, 109192(2022)
  153. Zhongwei Liu, Yangxiao Ma, Yutao Niu, Yan Zhao, Yannan Zhang, Hongying Hou, Kun Menga and Xiaohua Yu
    ZW-21: A novel two-dimensional graphene-based anode material for the lithium-ion battery
    Diam. Relat. Mater, 128, 109298 (2022)
  154. Slađana Đorđević and Slavko Radenković
    Spatial and Electronic Structures of BeB8 and MgB8: How far Does the Analogy Go?
    ChemPhysChem 23, e202200070 (2022)
  155. Yuta Tsuji, Yuta Yoshioka, Mikiya Hori and Kazunari Yoshizawa
    Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption
    Top. Catal. 65, 215 (2022)
  156. Yong Li, Hengtao Li, Yuxian Wu, Xiang Kan, yong zhao and Yongliang Chen
    First principles study of the superconductivity in Os-S system
    Appl. Phys. Express (2022)
  157. Yan-Hua Liao, Guang-Hui Liu, Jia Guo, Wei Dai, Shun-Sheng Chen and Ben-Chao Zhu
    Insights into the structural, electronic and spectral properties of gas-phase GaMgn+ (n=2-12) clusters
    Optik (2022)
  158. Jiani Lin, Fangxu Wang, Qi Rui, Jianfu Li, Qinglin Wang, and Xiaoli Wang
    A novel square planar N2-4 ring with aromaticity in BeN4
    Matter Radiat. Extremes 7, 038401 (2022)
  159. Juan Wang, Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, Zhi-Fang Chai, Chang-Ming Nie and Wei-Qun Shi
    Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping
    J. Phys. Chem. A (2022)
  160. Bin Yang, Xi-Ling Xu, Wei-Jun Zheng, and Hong-Guang Xu
    Structural Evolution and Bonding Properties of Cr2Sin− (n = 1−12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations
    J. Phys. Chem. A 126, 1182 (2022)
  161. Jie Liu, Xue Zhang, Jiahong Wang, Liang Gu, Paul K. Chu and Xue-Feng Yu
    Global Structure Search for New 2D PtSSe Allotropes and Their Potential for Thermoelectirc and Piezoelectric applications
    Chem. Phys. Letts. (2022)
  162. XiFu, Xiaoli Cheng, Wenhu Liao, Jiyuan Guo and Liming Li
    A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent
    Chem. Phys. Letts. 806, 140041 (2022)
  163. Wencheng Lu, Kun Hao, Siyu Liu, Jian Lv , Mi Zhou and Pengyue Gao
    Pressure-stabilized high-energy-density material YN10
    J. Phys. Condens. Mat. 34, 135403 (2022)
  164. Chuang Zhang, Xigui Yang, Ruoyun Lv, Chaofan Lv, Jinxu Qin, Hang Liu, Jinhao Zang, Lin Dong and Chongxin Shan
    Pentaheptite diamond: a new carbon allotrope
    J. Phys. Condens. Mat. (2022)
  165. Shubo Wei, Peiyu Zhang and Hanyu Liu
    High Pressure Nanoarchitectonics and Metallization of Barium Chloride and Barium Bromide
    J. Phys. Condens. Mat. (2022)
  166. Shuo Tao and Li Zhu
    Route to a direct-gap silicon allotrope Si32
    J. Phys. Condens. Mat. 34, 154006 (2022)
  167. Jiacheng Sun, Zhiguang Liao, Yue Zhang, Yongliang Guo and Xuezhi Ke
    First-principles study of pressure-induced phase transitions, mechanical and thermodynamic properties of ThBC
    J. Phys. Condens. Mat. 34, 044001 (2022)
  168. Ling Chen, Tianxiao Liang, Zihan Zhang, Hao Song, Zhengtao Liu, Qiwen Jiang, Yue Chen and Defang Duan
    Phase transitions and properties of lanthanum under high pressures
    J. Phys. Condens. Mat. 34, 204005 (2022)
  169. Zhiyang Xiang, Zhongjie Luo, Jie Bi, Siyu Jin, Ziqiang Zhang and Cheng Lu
    Structural evolution and relative stability of vanadium-doped boron clusters
    J. Phys. Condens. Mat. 34, 445302 (2022)
  170. Bingtan Li, Hanyu Liu, Guangtao Liu and Kaiguo Chen
    First-principles study on high-pressure phases and compression properties of gold-bearing intermetallic compounds
    J. Phys. Condens. Mat. (2022)
  171. Huapeng Cai, Xin Wang, Yueshao Zheng, Xingxing Jiang, Jiang Zeng, Yexin Feng and Ke-Qiu Chen
    Prediction of erbium-nitrogen compounds as high-performance high-energy-density materials
    J. Phys. Condens. Mat. (2022)
  172. Kai Hu, Yanying Zhao, Yixing Geng, Jinqing Yu and Yuqiu Gu
    Pressure induced phase transition in heavy fermion metal UTe2: A first-principles study
    Phys. Lett. A (2022)
  173. Li Zhu, Yangzheng Lin, R. E. Cohen and Timothy A. Strobel
    Stability of mixed carbon–silicon clathrates
    Appl. Phys. A (2022)
  174. Yang Fu, Fei Li, Xiaohua Zhang, Shiliang Zhang, Yong Liu and Guochun Yang
    Superconducting ScP4 with a novel phosphorus framework
    Appl. Phys. A 128, 318 (2022)
  175. Yao Wei, Elena Chachkarova, Evgeny Plekhanov, Nicola Bonini and Cedric Weber
    Exploring the Effect of the Number of Hydrogen Atoms on the Properties of Lanthanide Hydrides by DMFT
    Appl. Sci. 12, 3498 (2022)
  176. Weihua Ji, Xin Chen, Qiang Li, Kun Lin, Jinxia Deng and Xianran Xing
    Insights into the CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual-Interfacial Sites
    Eur. J. Inorg. Chem. (2022)
  177. Kai-Wen Yin, Dong Die and Ji-Xian Yang
    Structural evolution, electronic properties and spectra of titanium clusters
    Physica B (2022)
  178. Xinxin Zhang, Dengchao Liu, Guoliang Yu, Linlin Liu, Qing Wang, Xiaodan Cong, Meilin Li, Chunhui Wang, Hui Chen, Miao Zhang, Yu Zhao, Peifan gLi and Taimin Cheng
    Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties
    Chem. Phys. (2022)
  179. Sheng-Jie Lu
    B8C10: A C2v planar polycyclic structure bridged by the central strong C–C bond and strengthened by the aromaticity
    Chem. Phys. Lett. 801, 139715 (2022)
  180. H.S. Patel, V.A. Dabhi and A.M. Vora
    First principles investigation of thermoelectric properties of TiBeO3
    Mater. Today: Proc. (2022)
  181. V.Jayalakshmi, G.Jaiganesh and S.Rameshkumar
    An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures
    Comput. Theor. Chem. (2022)
  182. Xincheng Zhang, Yanfei Hu, Yuquan Yuan, Qingyang Li, Hongming Jiang and Jing Yang
    Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms
    Mol. Phys. (2022)
  183. Hang Yang, Yan-Fei Hu, Jun-Jie Ding, Yu-Quan Yuan and Yu Zhao
    Structural evolution and bonding characteristics of neutral Cs2Bn clusters
    Mol. Phys. (2022)
  184. Guokun Xie, Sen Hao and Ningning Wang
    Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with sodium atom
    Mol. Phys. (2022)
  185. Zhenzhen Xu, Qi Rui, Yanlei Geng, Jianfu Li, Qinglin Wang and Xiaoli Wang
    Pressure-induced decomposition of cadmium iodide
    EPL (2022)
  186. Song Guo Xi, Yan Fei Hu, Qing Yang Li, Yu Quan Yuan, Xin Cheng Zhang, Hong Ming Jiang, Mengchun Li and Wei Lin
    Studies on the structural and electronic characteristics of alkaline‐earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions
    Theor. Chem. Acc. 141,73 (2021)
  187. Chun Ying, Erjun Zhao, Lin Lin, Hongshuai Tao and Xiaokai Meng
    Prediction of a superhard high-pressure phase for CN: First-principles
    Mod. Phys. Lett. B 343, (2022)
  188. Xin Bao, Liqin Feng, Xin Zhang, Hongyun Lang,Lijuan Zhang, Shuang Feng and Peifang Li
    Study on New High‐Pressure Phases and Electronic Properties of Iodine Chloride Employing Ab Initio Calculations
    J. Electron. Mater. 343, (2022)
  189. Dongmei Zhang, Lei Feng, Ruzheng Wang and Yanxia Shang
    A New Superconductor of BeB2C Under Atmospheric Pressure
    J. Supercon. nov. magn. (2022)
  190. M. A. Rastkhadiv
    High‐Temperature Structural Stability of Intercalated Cerium Superhydride into Graphene Sheets at Low Pressure
    J. Supercon. nov. magn. (2022)
  191. Xi Fu, Xiaoli Cheng, Wenhu Liao, Jiyuan Guo, Haixia Gao and Liming Li
    Photogalvanic effect in graphenelike BC2P monolayer from first principles
    Phys. Status Solidi R. (2022)
  192. Haimin Zhang, Yongchun Luo, Fuling Tang, Boyang Lin and Chen Wu
    Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation
    Phys. Status Solidi B. 2200426 (2022)
  193. Binhua Chu, Dehua Wang and Yuan Zhao
    Structure, stability, and mechanical properties of Nb2B under high pressure
    Solid State Commun. 343, 114650 (2022)
  194. Kang Wang, Sheng‐Jie Lu and Chuan‐Biao Zhang
    B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity
    Theor. Chem. Acc. 27, 141 (2022)
  195. Yafan Xi, Dandan Zhang, Xiangyue Cui, Xinyue Zhang, Yang Liu, Lili Gao and Miao Zhang
    Predicted crystal structures of AlN4 at high pressure
    Solid State Commun. 348, 114745 (2022)
  196. Lulu Liu, Shoutao Zhang, and Haijun Zhang
    Pressure-Driven Ne-Bearing Polynitrides with Ultrahigh Energy Density
    Chin. Phys. Lett. (2022)
  197. Chaozheng He, Houyong Yang, Xi Fu, Xiaoli Cheng, Jiyuan Guo and Ling Fu
    A DFT study of two-dimensional P2Si monolayer modified by single transition metal (Sc-Cu) atoms for efficient electrocatalytic CO2 reduction
    Chin. Chem. Lett. (2022)
  198. Chuli Sun, Wei Guo, and Yugui Yao
    Predicted Pressure-Induced High-Energy-Density Iron Pentazolate Salts
    Chin. Phys. Lett. (2022)
  199. Peng Liu, Meiling Xu, Jian Lv, Pengyue Gao, Chengxi Huang, Yinwei Li, Jianyun Wang, Yanchao Wang and Mi Zhou
    Pressure-induced Phase Transition in Transition Metal Trifluorides
    Chin. Phys. B (2022)
  200. Zhizheng Gu, Shuang Yu, Zhirong Xu, Qi Wang, Tianxiang Duan, Xinxin Wang, Shijie Liu, Hui Wang and Hui Du
    First-principles Study of a New BP2 Two-dimensional Material
    Chin. Phys. B (2022)
  201. Tonghe Ying, Jianbao Zhu and Wenguang Zhu
    Machine learning potential aided structure search for low-lying candidates of Au clusters
    Chin. Phys. B (2022)
  202. Yuanqi Jiang and Ping Peng
    Predicting Novel Atomic structure of Lowest-energy FenP13-n (n=0-13) clusters: A New parameter for characterizing Chemical stability
    Chin. Phys. B (2022)
  203. H.H. Zhao, C. Zhang, X.S. Li, D. Li, Q. L. Wang, C. X. Zhang, P. Yan and H. Y. Wang
    New stable structures of OsN4 predicted using first-principles calculations
    Phase Transit. (2022)
  204. Rui-Qing Wu, Meng-Qiu Long, Xiao-Jiao Zhang, Yun-Peng Wang, Meng-Li Yao, Ming-Ming Li, Chun-Hua Zhu, Guo-Liang Lü, Zhao-Jun Wang, Ju-Jia Zhang, Zhao Wang and Wu-Jin Chen
    Optical Properties of C-rich (12C, SiC and FeC) Dust Layered Structure of Massive Stars
    Res. Astron. Astrophys. 22, 035014(2022)
  205. Tuo Hu, Congsheng Xu, Ao Zhang and Peiyuan Yu
    Prediction of new phase 2D C2h group III monochalcogenides with direct bandgaps and highly anisotropic carrier mobilities
    Mater. Adv. (2022)
  206. Bingcheng Luo, Longwen Wu, Zili Zhang, Guowu Li and Enke Tian
    A triatomic carbon and derived pentacarbides with superstrong mechanical properties
    iScience (2022)

2021

  1. Yaxin Gao, Menghao Wu and Puru Jena
    A family of ionic supersalts with covalent-like directionality and unconventional multiferroicity
    Nature Commun. 12, 1331 (2021)
  2. Zhao Liu, Quan Zhuang, Fubo Tian, Defang Duan, Hao Song, Zihan Zhang, Fangfei Li, Hongdong Li, Da Li, and Tian Cui
    Proposed Superconducting Electride Li6C by sp-Hybridized Cage States at Moderate Pressures
    Phys. Rev. Lett. 127 157002 (2021)
  3. Lewis J. Conway, Chris J. Pickard, and Andreas Hermann
    Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices
    Proc. Natl. Acad. Sci. USA 118, e2026360118 (2021)
  4. Dongbao Luo, Xianji Qiao and Richard Dronskowski
    Predicting Nitrogen-Based Families of Compounds: Transition-Metal Guanidinates TCN3 (T=V, Nb, Ta) and Ortho-Nitrido Carbonates T′2CN4 (T′=Ti, Zr, Hf)
    Angew. Chem. Int. Edit. 60, 486 (2021)
  5. Fengxian Ma, Yalong Jiao, Weikang Wu, Ying Liu, Shengyuan A. Yang and Thomas Heine
    Half-Auxeticity and Anisotropic Transport in Pd Decorated Two-Dimensional Boron Sheets
    Nano Lett. 21, 2356 (2021)
  6. Yanxue Zhang, Yanyan Zhao, Yizhen Bai, Junfeng Gao, Jijun Zhao, and Yong-Wei Zhang
    Universal Zigzag Edge Reconstruction of an α‐Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation
    Nano Lett. 21, 8095 (2021)
  7. Wujie Qiu, Tiantian Wang, Youwei Wang, Xuejun Zhou, Chilin Li and Jianjun Liu
    Predicting Li-Rich Layered Oxide Compounds as High-Conductivity and Stable Solid Electrolytes
    ACS Energy Lett. 6, 3793 (2021)
  8. Jurong Zhang, Hanyu Liu, Yanming Ma and Changfeng Chen
    Direct H-He Chemical Association in Superionic FeO2H2He at Deep-Earth Conditions
    Natl. Sci. Rev. (2021)
  9. Wei Luo, Yuma Nakamura, Jinseon Park and Mina Yoon
    Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities
    NPJ Comput. Mater. 7, 2 (2021)
  10. Shicong Ding, Jingming Shi, Jiahao Xie, Wenwen Cui, Pan Zhang, Kang Yang, Jian Hao, Lijun Zhang and Yinwei Li
    Helium incorporation induced direct-gap silicides
    NPJ Comput. Mater. 7, 89 (2021)
  11. Zhuang Sun, Xiaohui Zhao, Wujie Qiu, Chushu Yang, Osamu Yamamoto, Nobuyuki Imanishi, Jianjun Liu and Tao Zhang
    Partial Disproportionation Gallium-Oxygen Reaction Boosts Lithium-Oxygen Batteries
    Energy Storage Mater. 41, 475 (2021)
  12. Lulu Liu, Dinghui Wang, Shoutao Zhang and Haijun Zhang
    Pressure-stabilized GdN6 with an armchair–antiarmchair structure as a high energy density material
    J. Mater. Chem. A 9, 16751 (2021)
  13. Changyan Zhu, Chaoxia Wen, Cong Wang, Min Zhang, Yun Geng and Zhongmin Su
    Elongated heterometal double-sites promote nitrogen reduction on two-dimensional MM'B7 monolayers
    J. Mater. Chem. A 9, 10855 (2021)
  14. Li Wang, Hui Li, Jieyu Liu, Xiuyao Lang and Weichao Wang
    Labile oxygen participant adsorbate evolving mechanism to enhance oxygen reduction in SmMn2O5 with double-coordinated crystal fields
    J. Mater. Chem. A 9, 380 (2021)
  15. Li Ping Ding and Feng Ding
    Self-passivation leads to semiconducting edges of black phosphorene
    Nanoscale Horiz. 6, 148 (2021)
  16. Pengfei Fu, Sanlue Hu, Jiang Tang and Zewen Xiao
    Material exploration via designing spatial arrangement of octahedral units: a case study of lead halide perovskites
    Front. Optelectron. 14, 252 (2021)
  17. Meng-hui Wang, Chen Chen, Sudip Pan and Zhong-hua Cui
    Planar hexacoordinate gallium
    Chem. Sci. 12, 15067 (2021)
  18. S. Shahab Naghavi, Jiangang He and Chris Wolverton
    Crystal and Electronic Structures of Palladium Sesquichalcogenides
    Chem. Mater. 33, 2298 (2021)
  19. Meng Tang, Cong Wang, Udo Schwingenschlögl and Guochun Yang
    BC6P Monolayer: Isostructural and Isoelectronic Analogues of Graphene with Desirable Properties for K‐Ion Batteries
    Chem. Mater. (2021)
  20. Zihe Li, Kun Luo, Bing Liu, Lei Sun, Pan Ying, Chao Liu, Wentao Hu and Julong He
    Superhard carbon-rich CeN compounds hidden in compression of the mixture of carbon black and tetracyanoethylene
    Carbon 184, 846 (2021)
  21. Jie Chen, Tao Hu, Zhuo Zou, Qingxin Zeng, Yali Jiang, Chuyue Tang, Chun Tang, Wei Li, Changxiang Fang, Wei Sun, Lingzhi Zeng and Chang Ming Li
    Pre-doping iodine to restrain formation of low-active graphitic-N in hard carbon for significantly boosting sodium storage performance
    Carbon 186, 193 (2021)
  22. Changyan Zhu, Cong Wang, Min Zhang, Huimin Chen, Yun Geng and Zhongmin Su
    Effective CO Migration among Multiabsorbed Sites Achieves the Low-Barrier and High-Selective Conversion to C2 Products on the Ni2B5 Monolayer
    ACS Appl. Mater. Interfaces 13, 3845 (2021)
  23. Bo Gao, Randy Jalem, and Yoshitaka Tateyama
    First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery
    ACS Appl. Mater. Interfaces 13, 11765 (2021)
  24. Li Shao, Xiangyang Duan, Yan Li, Fanguang Zeng, Honggang Ye, Chuanxun Su, and Pei Ding
    Two-Dimensional Planar BGe Monolayer as an Anode Material for Sodium-Ion Batteries
    ACS Appl. Mater. Interfaces 13, 29764 (2021)
  25. Xingyi Zhou, Xianfei Chen, Chaozhu Shu, Yi Huang, Beibei Xiao, Wentao Zhang and Lianli Wang
    Two-Dimensional Boron-Rich Monolayer BxN as High Capacity for Lithium-Ion Batteries: A First-Principles Study
    ACS Appl. Mater. Interfaces (2021)
  26. Huan Lou, Kaiwen Qiu, and Guochun Yang
    Janus Mo2P3 Monolayer as an Electrocatalyst for Hydrogen Evolution
    ACS Appl. Mater. Interfaces (2021)
  27. Jingjing Jia, Shuquan Wei, Qinghai Cai and Jingxiang Zhao
    Two-dimensional IrN2 monolayer: An efficient bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions
    J. Colloid Interf. Sci. 600, 711 (2021)
  28. Dachang Chen, Sankha Mukherjee, Cong Zhang, Yi Li, Beibei Xiao and Chandra Veer Singh
    Two-dimensional square metal organic framework as promising cathode material for lithium-sulfur battery with high theoretical energy density
    J. Colloid Interf. Sci. (2021)
  29. Shaohua Lu, Weidong Hu and Xiaojun Hu
    CuS2 sheets: a hidden anode material with a high capacity for sodium-ion batteries
    J. Mater. Chem. C 9, 1387 (2021)
  30. Yiwei Liang, Meiling Xu, Ziyang Qu, Shuyi Lin, Jian Hao and Yinwei Li
    A cage boron allotrope with high superconductivity at ambient pressure
    J. Mater. Chem. C 9, 8258 (2021)
  31. Feng Xiao, Wen Lei, Wei Wang, Lili Xu, Shengli Zhang and Xing Ming
    Pentagonal two-dimensional noble-metal dichalcogenide PdSSe for photocatalytic water splitting with pronounced optical absorption and ultrahigh anisotropic carrier mobility
    J. Mater. Chem. C 9, 7753 (2021)
  32. Lei Zhang, Cheng Tang, Chunmei Zhang, Yuantong Gu and Aijun Du
    First-principles prediction of ferroelasticity tuned anisotropic auxeticity and carrier mobility in two-dimensional AgO
    J. Mater. Chem. C 9, 3155 (2021)
  33. Lan-Ting Shi, Yong-Kai Wei, A-Kun Liang, Robin Turnbull, Cai Cheng, Xiang-Rong Chen and Guang-Fu Ji
    Prediction of pressure-induced superconductivity in the novel ternary system ScCaH2n (n = 1–6)
    J. Mater. Chem. C 9, 7284 (2021)
  34. Qing Dong, Quanjun Li, Shujia Li, Xuhan Shi, Shifeng Niu, Shijie Liu, Ran Liu, Bo Liu, Xuan Luo, Jianguo Si, Wenjian Lu, Ning Hao, Yuping Sun and Bingbing Liu
    Structural phase transition and superconductivity hierarchy in 1T-TaS2 under pressure up to 100 GPa
    npj Quantum Inform. 6, 20 (2021)
  35. Cuiying Pei, Suhua Jin, Peihao Huang, Anna Vymazalova, Lingling Gao, Yi Zhao, Weizheng Cao, Changhua Li, Peter Nemes-Incze, Yulin Chen, Hanyu Liu, Gang Li and Yanpeng Qi
    Pressure-induced superconductivity and structure phase transition in Pt2HgSe3
    npj Quantum Inform. 6, 98 (2021)
  36. Liang Ma, Mi Zhou, Yingying Wang, Saori Kawaguchi, Yasuo Ohishi, Feng Peng, Hanyu Liu, Guangtao Liu, Hongbo Wang and Yanming Ma
    Experimental clathrate superhydrides EuH6 and EuH9 at extreme pressure conditions
    Phys. Rev. Research 3, 043107 (2021)
  37. Logan K. Magad-Weiss, Adebayo A. Adeleke, Eran Greenberg, Vitali B. Prakapenka, Yansun Yao and Elissaios Stavrou
    High-pressure structural study of α-Mn: Experiments and calculations
    Phys. Rev. B 103, 014101 (2021)
  38. Qiuping Yang, Jian Lv, Qunchao Tong, Xin Du, Yanchao Wang, Shoutao Zhang, Guochun Yang, Aitor Bergara and Yanming Ma
    Hard and superconducting cubic boron phase via swarm-intelligence structural prediction driven by a machine-learning potential
    Phys. Rev. B 103, 024505 (2021)
  39. Bole Chen, Lewis J. Conway, Weiguo Sun, Xiaoyu Kuang, Cheng Lu and Andreas Hermann
    Phase stability and superconductivity of lead hydrides at high pressure
    Phys. Rev. B 103, 035131 (2021)
  40. Chao Liu, Guodong Zhao, Tao Hu, L. Bellaiche, and Wei Ren
    Structural and magnetic properties of two-dimensional layered BiFeO3 from first principles
    Phys. Rev. B 103, L081403 (2021)
  41. Qunchao Tong, Xiaoshan Luo, Adebayo A. Adeleke, Pengyue Gao, Yu Xie, Hanyu Liu, Quan Li, Yanchao Wang, Jian Lv, Yansun Yao, and Yanming Ma
    Machine learning metadynamics simulation of reconstructive phase transition
    Phys. Rev. B 103, 054107 (2021)
  42. Xinyu Zhang, Xiaoshan Luo, Maxim Bykov, Elena Bykova, Irina Chuvashova, Denys Butenko, Stella Chariton, Vitali Prakapenka, Dean Smith, Hongbo Wang, Yanchao Wang, Jian Lv and Alexander F. Goncharov
    Stability of the peroxide group in BaO2 under high pressure
    Phys. Rev. B 103, 094104 (2021)
  43. Qiuping Yang, Jianyan Lin, Fei Li, Jing Zhang, Eva Zurek and Guochun Yang
    Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties
    Phys. Rev. B 5, 044802 (2021)
  44. Meng Tian, Chaohui Wei, Jinlei Zhang, Jing Wang, and Ruizhi Yang
    Electronic, optical, and water solubility properties of two-dimensional layered SnSi2N4 from first principles
    Phys. Rev. B 103, 195305 (2021)
  45. Wei Li, Huimin Hu and Jin-Ho Choi
    Theoretical prediction of room-temperature two-dimensional ferromagnetism in an yttrium iodide electride
    Phys. Rev. B 103, 195421 (2021)
  46. Zhenzhen Feng, Yuhao Fu, Yuli Yan, Yongsheng Zhang and David J. Singh
    Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi
    Phys. Rev. B 103, 224101 (2021)
  47. Sen Shao, Jingkai Bi, Pengyue Gao, Guangtao Liu, Mi Zhou, Jian Lv, Yu Xie and Yanchao Wang
    Stability of Ca(OH)2 at Earth’s deep lower mantle conditions
    Phys. Rev. B 104, 014107 (2021)
  48. Sheng Wang, Wencheng Lu, Siyu Liu, Mi Zhou, Pengyue Gao, Hongbo Wang, Jian Lv, Huiyang Gou, Guangtao Liu, Hanyu Liu, Yanchao Wang and Yanming Ma
    Synthesis of calcium polysulfides at high pressures
    Phys. Rev. B 104, 054117 (2021)
  49. Adebayo O. Adeniyi, Adebayo A. Adeleke, Xue Li, Hanyu Liu and Yansun Yao
    Prediction of a stable helium-hydrogen compound: First-principles simulations
    Phys. Rev. B 104, 024101 (2021)
  50. Jian-Feng Zhang, Yawen Zhao, Kai Liu, Yi Liu and Zhong-Yi Lu
    First-principles study of the crystal structure, electronic structure, and transport properties of NiTe2 under pressure
    Phys. Rev. B 104, 035111 (2021)
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    Pressure-induced superconductivity in Li-Te electrides
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    Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach
    Adv. Theor. Simul. 4, 2000316 (2021)
  164. Qian Qiu, Zhiguang Liao, Yongliang Guo, Qingfeng Zhan and Xuezhi Ke
    Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study
    Comp. Mater. Sci.197, 110561 (2021)
  165. Sunila Bakhsh, Xiaohui Liu, Yanyong Wang, Lixin He and Xinguo Ren
    Beryllium and Magnesium Metal Clusters: New Globally Stable Structures and G0W0 Calculations
    J. Phys. Chem. A (2021)
  166. Siyu Jin, Weiguo Sun, Bole Chen, Xiaoyu Kuang, Haiyan Lu and Cheng Lu
    Insights into the Structures and Bonding of Medium-Sized Cerium- Doped Boron Clusters
    J. Phys. Chem. A (2021)
  167. Meng-hui Wang, Mesías Orozco-I, Luis Leyva-Parra, William Tiznado, Jorge Barroso, Yi-hong Ding, Zhong-hua Cui and Gabriel Merino
    Planar Tetracoordinate Carbons in Allene-Type Structures
    J. Phys. Chem. A 125, 3009 (2021)
  168. Chao-Jiang Zhang, Hong-Guang Xu, Xi-Ling Xu, and Wei-Jun Zheng
    Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6−/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum
    J. Phys. Chem. A 125, 302 (2021)
  169. Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, Jia Guo, Wei Dai and Ben-Chao Zhu
    New potential stable structures of XMgn (X = Ge, C, Sn; n = 2–12) clusters: XMg8 with high stability
    J. Phys.: Condens. Matter 33, 065302 (2021)
  170. Fanjunjie Han, Tong Yu, Xin Qu, Aitor Bergara and Guochun Yang
    Semiconducting MnB5 monolayer as a potential photovoltaic material
    J. Phys.: Condens. Matter (2021)
  171. Shuli Wei, Zhipeng Liu, Yanhui Guo, Haiyang Sun, Qiang Chang and Yuping Sun
    Higher Stability Predicted from First-Principles Calculations
    J. Phys.: Condens. Matter (2021)
  172. Hanxing Zhang, Jing Zhao, Caoping Niu, Liangjian Zou, Zhi Zeng and Xianlong Wang
    Structural, electronic and magnetic properties of TlFeSe2 under high pressure
    J. Phys.: Condens. Matter 33, 415702 (2021)
  173. Shuli Wei, Zhipeng Liu, Yanhui Guo, Haiyang Sun, Qiang Chang and Yuping Sun
    A Novel High-Pressure Phase of ScN5 with Higher Stability Predicted from First-Principles Calculations
    J. Phys.: Condens. Matter (2021)
  174. Bushra Anam Khalil and Nicola Gaston
    Two-dimensional aluminium, gallium, and indium metallic crystals by first-principles design
    J. Phys.: Condens. Matter 33, 125901 (2021)
  175. Chunying Pu, Pei Jiang, Rongmei Yu, Ying Xu, Changbo Chen and Dawei Zhou
    Novel structural phase and superconductivity of W-Te compounds under high pressures
    Comp. Mater. Sci. 188, 110222 (2021)
  176. YangChun, ZouShiKai Xiang and ChengDa Dai
    Spontaneous formation of filled-shell CsI-Xenon solid solutions under high temperature and high pressure
    Comp. Mater. Sci. 192, 110355 (2021)
  177. Xiangyue Cui, Xinyue Zhang,Yang Liu, Yafan Xi, Yonghui Du, Dandan Zhang, Xingyu Wang,Miao Zhang and Lili Gao
    Prediction of the Rb-Si compounds under high pressure
    Comp. Mater. Sci. (2021)
  178. Jiao Chen, Bai Sun, Xinyong Cai, Hongyan Wang and Yuanzheng Chen
    Design and modulation of two-dimensional Dirac materials in beryllium/ boron-based binary monolayers
    Comp. Mater. Sci. (2021)
  179. Shihao Hu, Meng Ju, Peng Wang, Mingmin Zhong, Chuanzhao Zhang and Yuanyuan Jin
    Investigation of the microstructure and electronic features for Ce3+-doped YAG crystal: A first-principle study
    Comp. Mater. Sci. 200, 110762 (2021)
  180. Chenggang Li, Yingqi Cui, Hao Tian, Qinqin Shao, Jie Zhang, Baozeng Ren and Yuquan Yuan
    Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters
    Comp. Mater. Sci. 200, 110800 (2021)
  181. Tao Hua, Mengting Wang, Xiaohui Wang, Yanchun Zhou and Changming Li
    Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations
    Comp. Mater. Sci. 199, 110810 (2021)
  182. Qing Yang Li, Song Guo Xi, Yan Fei Hu, Yu Quan Yuan, Ya Ru Zhao, Meng Chun Li, Jun Jie Yuan and Yu Jie Yang
    Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters
    Comp. Mater. Sci. 197, 110605 (2021)
  183. LiHua Yang, Xin Qu, Xin Zhong, Dandan Wang, YanLi Chen, JiHui Lang, Chang Liu, BaiYang Sun and JingHai Yang
    The unconventionally stoichiometric compounds in the Na–K system at high pressures
    Comp. Mater. Sci. 200, 110818 (2021)
  184. Ou Chen, Jingjing Wang, Wenyuan Jin, Xi-long Dou and Weiguo Sun
    Theoretical insights into the crystal and fundamental properties of MgAl9Zn compound: First-Principles calculations
    Comp. Mater. Sci. 202, 110951 (2022)
  185. Qing Guo, Kah Chun Lau and Ravindra Pandey
    XANES Study on Lithium Polysulfide Solids: A First-Principles Study
    Mater. Adv. (2021)
  186. Ping Lou and Jin Yong Lee
    New Crystal Family of GaNGeC Quaternary Compound Including Direct Band Gap Semiconductors and metals
    Mater. Adv. 2, 3420 (2021)
  187. Hongfei Li, Shu-Lan Liu, Zun Xie and Chunyuan Bai
    Copper-carbon clusters CunCm (n, m = 1–6): Segregation, bonding and Raman spectra
    Mater. Today Commun. (2021)
  188. Zhen-Long Lv, Qing Lu, Duo-Hui Huang and Fu-Ti Liu
    R10-graphene: A predicted two-dimensional metallic carbon
    Diam. Relat. Mater. 114, 108315 (2021)
  189. Lianli Wang, Bin Zheng, Li Zhang, Jinlei Wang, Huiling Du and Xianfei Chen
    Designing highly incompressible transition metal nitrides: A new class of W0.5Al0.5N phases
    J. Appl. Phys. 130, 065105 (2021)
  190. Yaping Zhao, Xiaohua Zhang, Yong Liu and Guochun Yang
    Theoretical considerations of superconducting HfBH2 and HfB2H under high pressure
    J. Appl. Phys. 130, 153904 (2021)
  191. Huai-Yong Zhang, Yun-Dong Guo, Shuo Min, Chang-You Ma and Jian Li
    Crystal structures and mechanical properties of tungsten monocarbide predicted by first-principles investigations
    J. Appl. Phys. 130, 195902 (2021)
  192. Songbo Zhang, Miao Zhang and Hanyu Liu
    Superconductive hydrogen‐rich compounds under high pressure
    Appl. Phys. A 127, 684 (2021)
  193. Songbo Zhang, Lulu Chen, Miao Zhang, Lili Gao, Xiangyue Cui, Dandan Zhang, Wenjing Li, Yuanye Tian, Yonghui Du and Jia Li
    Predicted open-framework crystal structures of sodium-silicon at high pressures
    Phys. Lett. A (2021)
  194. Mengke Gao, Zhikang Yuan, Baozhong Li, Qian Zhang, Xiaodong Wang, Mao Feng, Quan Huang and Mei Xiong
    Four superhard sp3 hybrid cubic boron nitride polymorphs: A first principles calculations
    Phys. Lett. A (2021)
  195. Yan Qian and Haiping Wu
    D-C4N3: A superhard ferromagnetic half-metal predicted by first-principles study
    Phys. Lett. A 423, 127814 (2021)
  196. Yan Qian, Erjun Kan, Kaiming Deng and Haiping Wu
    PC-silicene: A two-dimensional silicene allotrope with strong anisotropic conductance
    EPL 134, 57004 (2021)
  197. Yuefeng Wang, Aitor Bergara, Cancan Shao, Lin Wang, Xiaowei Liang, Linyan Wang, Rongxin Sun, Xudong Wei, Tiansheng Wang, Guoying Gao and Yongjun Tian
    Phase transitions of alkaline-earth metal sulfides under pressure
    Mater. Res. Express (2021)
  198. Jian-Bing Wu, Jia Guo, Lu Zeng, Shuai Zhang and Ben-Chao Zhu
    Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters
    Comput. Theor. Chem. 1206, 113500 (2021)
  199. Guo-Jin Cao
    Electronic structures and bonding properties of MSi12− anions (M = V, Nb, and Ta)
    Comput. Theor. Chem. 1206, 113480 (2021)
  200. Sheng-Jie Lu
    Structural and electronic properties of PtnSi12 (n = 1–4) clusters: Quantum chemical calculations
    Comput. Theor. Chem. 1195, 113091 (2021)
  201. Chenggang Li, Yingqi Cui, Jiaxiu Li, Jiangshui Guo, Lin Cheng, Baozeng Ren and Yuquan Yuan
    Probing the structural, electronic and spectral properties of a NbB20− cluster
    Mol. Phys. (2021)
  202. sheng-Jie Lu
    Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohedral pentagonal structure and aromaticity at n = 10
    Mol. Phys. (2021)
  203. Maidina Aireti, Yi Jiang, Haibin Cao, Haiming Duan, Xiuhua Cui, Qun Jing and Xun Xue
    The cage-like structure enhanced magnetic moment in ScKn(n=2–12) clusters: A first-principles jointed particle swarmoptimization investigation
    Int. J. Quantum Chem. e26654 (2021)
  204. Lijuan Yan, Jun Liu, Wenqing Shia and Jianmei Shao
    Magnetic superatoms in cage doped 13-atom trimetallic MgnLi12-nSc (n=1-8) clusters and their assembled discrete supermolecules: a theoretical prediction
    J. Phys. B: At. Mol. Opt. Phys. (2021)
  205. Yan-Hua Liao, Jia Guo, Ping-Ji Deng, Wei Dai, Lu Zeng and Ben-Chao Zhu
    Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study
    J. Clust. Sci. (2021)
  206. Shihui Guo, Yu Zhang, Ping Wang, Huang Tang, Wei Dai, Genquan Li, Jie Bi and Benchao Zhu
    Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters
    Mater. Express(2021)
  207. Shi-Jie Lv, Geng-Xin Yin, Hong-Ling Cui and Hai-Yan Wang
    A predicted non-layered phase of In2Se3 by first principles
    Solid State Commun. 325, 114159 (2021)
  208. Yu Liu, Ying Sun and Pengyue Gao
    The superconductivity of N–Si–H compounds at high pressure
    Solid State Commun. (2021)
  209. Chunlei Kou, XinxinZhang, Yuanye Tian, Songbo Zhang, Yonghui Du, Xiangyue Cui, Dandan Zhang, Miao Zhang and Lili Gao
    Adsorption of alkali metal atoms on predicted C3N2 sheet
    Solid State Commun. (2021)
  210. Shiquan Feng, Feng Guo, Yingyu Zhang, Feng Miao, Zheng Wang, Chaosheng Yuan and Kun Yang
    Structural evolution, lattice dynamics, electronic and thermal properties of VH2 under high pressure
    Solid State Commun. (2021)
  211. Yixuan Li, Fubo Tian, Qingyan Zhou, Mengxin Yang, Youchun Wang, Changmin Shi and Xiaoli Wang
    The new valence state [Ga]−5 in Li-Ga-Te system under high pressure
    Solid State Commun. 336, 114402 (2021)
  212. Binhua Chu and Yuan Zhao
    Structural, mechanical and electronic properties of binary Ni–B compounds under pressure Author links open overlay panel
    Solid State Commun. (2021)
  213. Xin Bao, Hongyun Lang, Xinjun Ma, Tianji Ou, Meiguang Zhang, Xinxin Zhang and Peifang Li
    New high-pressure monoclinic phase of Sn
    Solid State Commun. (2022)
  214. Shishan Xin, Dianchen Du, Fangxu Wang, Qi Rui, Qinglin Wang, Xiaoliang Zhao, Jianfu Li, Dongjiang Yang, Hongyang Zhu and Xiaoli Wang
    An energetic phase of ZnN6 at ambient conditions
    Physica B 617, 413139 (2021)
  215. Bo Zhang, Hongli Liu, Wei Zhao, Zhengang Guo and Hanyu Liu
    Prediction of stable Cu structure and phase transition mechanism at ultra-high pressure: A comprehensive properties characterization by DFT calculation
    Physica B 625, 413538 (2022)
  216. Ying‐Qin Zhao, Yan Cheng, Cui‐E Hu, Bai‐Ru Yu and Guang‐Fu Ji
    Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method
    Theor. Chem. Acc. 140, 51 (2021)
  217. Shifeng Niu, Ran Liu, Xuhan Shi, Zhen Yao, Bingbing Liu and Shuangchen Lu
    High-pressure new phase of AgN3
    Mod. Phys. Lett. B (2021)
  218. Binhua Chu and Yuan Zhao
    Prediction of scandium tetraboride from first-principles calculations: crystal structures, phase stability, mechanical properties, and hardness
    Chin. Phys. B (2021)
  219. Shijie Liu and Hui Du
    A Novel Two-dimensional SiO Sheet with High-stability, Strain Tunable Electronic Structure and Excellent Mechanical Properties
    Chin. Phys. B (2021)
  220. Chao Liu and Pan Ying
    Theoretical study of novel B-C-O compounds with non-diamond isoelectronic
    Chin. Phys. B (2021)
  221. Chun-Ying Pu(濮春英), Rong-Mei Yu(于荣梅), Ting Wang(王婷), Zhen-Yan Xue(薛振彦), Yong-Sheng Zhu(朱永胜) and Da-Wei Zhou(周大伟)
    Structure prediction, electronic, and mechanical properties of alkali metal MB12 (𝑀 = Be, Mg, Ca, Sr) from first principles
    Chin. Phys. B 30, 017102 (2021)
  222. Hong-Jie Bai, Long-Qing Chen, Hao Deng, Xian-Bo Liu, Xiao-Rong Qin, Ding-Guo Zhang, Tong Liu and Xu-Dong Cui
    First principles calculations on the novel high pressure phase of HfC
    Int. J. Mod. Phys. B (2021)
  223. Yiming Zhang, Shuyi Lin, Min Zou, Meixu Liu, Meiling Xu, Pengfei Shen, Jian Hao, and Yinwei Li
    Prediction of Superhard BN2 with High Energy Density
    Chin. Phys. Lett. 38, 018101 (2021)
  224. Yun-Xian Liu, Chao Wang, Shuai Han, Xin Chen, Hai-Rui Sun and Xiao-Bing Liu
    Novel Superconducting Electrides in Ca–S System under High Pressures
    Chin. Phys. Lett. 38, 036201 (2021)
  225. Jun-Yi Miao, Zhan-Sheng Lu, Feng Peng and Cheng Lu
    New Members of High-Energy-Density Compounds: YN5 and YN8
    Chin. Phys. Lett. 38, 066201 (2021)
  226. Ruoyun Lv(吕若云), Xigui Yang(杨西贵), Dongwen Yang(杨东问), Chunyao Niu(牛春要), Chunxiang Zhao(赵春祥), Jinxu Qin(秦金旭), Jinhao Zang(臧金浩), Fuying Dong(董孚颖), Lin Dong(董林) and Chongxin Shan(单崇新)
    Computational Prediction of a Novel Superhard sp3 Trigonal Carbon Allotrope with Bandgap Larger than Diamond
    Chin. Phys. Lett. 38, 076101 (2021)
  227. Anxu Wang, Meng Ju and Mingmin Zhong
    A theoretical investigation of the crystal structure and electronic characters of trivalent Er3+ doped yttrium aluminum garnet
    Chin. Phys. Lett. 77, 138537 (2021)
  228. Bin Yang , Kewei Ding , Taoqi Li , Chenxi Qu , Luyao Zhu and Zhongxue Ge
    Experimental Observation and Energy Performance Calculations of Potential Oxidants O4−/0 and O6−/0 Clusters
    FirePhysChem (2021)
  229. Habanyama A., Samukonga G. and Mumba N. K.
    High pressure phase stability, elastic anisotropy and electronic properties of BC2N
    Int. J. Phys. Sci. (2021)
  230. Chao-jiang Zhang, Shuai-ting Yan, Hong-guang Xu, Xi-ling Xu, and Wei-jun Zheng
    Structural and bonding properties of AlnC4−/0 (n = 2–4) clusters: Anion photoelectron spectroscopy and theoretical calculations
    Chinese J. Chem. Phys. 34, 769 (2021)
  231. A. Habanyama and G. Samukonga
    Electronic Properties, High Pressure Phase Stability and Elastic Anisotropy of BC5
    Sci. Afr. (2021)

2020

  1. Li Zhu, Gustav M. Borstad, Hanyu Liu, Piotr A. Gunka, Michael Guerette, Juli-Anna Dolyniuk, Yue Meng, Eran Greenberg, Vitali B. Prakapenka, Brian L. Chaloux, Albert Epshteyn, Ronald E. Cohen and Timothy A. Strobel
    Carbon-boron clathrates as a new class of sp3-bonded framework materials
    Sci. Adv. 6, 8631 (2020)
  2. Yanchao Wang, Meiling Xu, Liuxiang Yang, Bingmin Yan, Qin Qin, Xuecheng Shao, Yunwei Zhang, Dajian Huang, Xiaohuan Lin, Jian Lv, Dongzhou Zhang, Huiyang Gou, Ho-kwang Mao, Changfeng Chen and Yanming Ma
    Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles
    Nature Commun. 11, 4702 (2020)
  3. Feng Peng, Xianqi Song, Chang Liu, Quan Li, Maosheng Miao, Changfeng Chen and Yanming Ma
    Xenon iron oxides predicted as potential Xe hosts in Earth’s lower mantle
    Nature Commun. 11,5227 (2020)
  4. Jingming Shi, Wenwen Cui, Jian Hao, Meiling Xu, Xianlong Wang and Yinwei Li
    Formation of ammonia–helium compounds at high pressure
    Nature Commun. 11, 3164 (2020)
  5. Meiling Xu, Chengxi Huang, Yinwei Li, Siyu Liu, Xin Zhong, Puru Jena, Erjun Kan and Yanchao Wang
    Electrical Control of Magnetic Phase Transition in a Type-I Multiferroic Double-Metal Trihalide Monolayer
    Phys. Rev. Lett. 124, 067602 (2020)
  6. Hui Xie, Yansun Yao, Xiaolei Feng, Defang Duan, Hao Song, Zihan Zhang, Shuqing Jiang, Simon A. T. Redfern, Vladimir Z. Kresin, Chris J. Pickard and Tian Cui
    Hydrogen Pentagraphenelike Structure Stabilized by Hafnium:A High-Temperature Conventional Superconductor
    Phys. Rev. Lett. 125, 217001 (2020)
  7. Jun Deng, Jiangang Guo and Xiaolong Chen
    Molecule Oxygen Induced Ferromagnetism and Half-metallicity in α-BaNaO4: A First Principles Study
    J. Am. Chem. Soc. 142, 5234 (2020)
  8. Peihao Huang, Hanyu Liu, Jian Lv, Quan Li, Chunhong Long, Yanchao Wang, Changfeng Chen, Russell J. Hemley and Yanming Ma
    Stability of H3O at extreme conditions and implications for the magnetic fields of Uranus and Neptune
    Proc. Natl. Acad. Sci. USA 117, 5638 (2020)
  9. Jianyan Lin, Xin Du, Martin Rahm, Hong Yu, Haiyang Xu and Guochun Yang
    Exploring the Limits of Transition Metal Fluorination at High Pressures
    Angew. Chem. Int. Edit. 59, 9155 (2020)
  10. Timothy Strobel, Li Zhu, Piotr Gunka, Michael Guerette and Gustav Borstad
    A lanthanum‐filled carbon–boron clathrate
    Angew. Chem. Int. Edit. (2020)
  11. Zhiqiang Wang, Da Wang, Zheyi Zou, Tao Song, Dixing Ni, Zhenzhu Li, Xuecheng Shao, Wanjian Yin, Yanchao Wang, Wenwei Luo, Musheng Wu, Maxim Avdeev, Bo Xu, Siqi Shi, Chuying Ouyang and Liquan Chen
    Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density
    Natl. Sci. Rev. 7, 1768 (2020)
  12. Da Li
    Two-dimensional C5678: a promising carbon-based high-performance lithium-ion battery anode
    Materials Advances (2020)
  13. Lijun Geng, Mouyi Weng, Cong-Qiao Xu, Hanyu Zhang, Chaonan Cui, Haiming Wu, Xin Chen, Mingyu Hu, Hai Lin, Zhen-Dong Sun, Xi Wang, Han-Shi Hu, Jun Li, Jiaxin Zheng, Zhixun Luo, Feng Pan and Jiannian Yao
    Co13O8—Metalloxocubes: A new class of perovskite-like neutral clusters with cubic aromaticity
    Natl. Sci. Rev. (2020)
  14. Lei Zhang, Guosheng Shi, Bingquan Peng, Pengfei Gao, Liang Chen, Ni Zhong, Liuhua Mu, Lijuan Zhang, Peng Zhang, Lu Gou, Yimin Zhao, Shanshan Liang, Jie Jiang, Zejun Zhang, Hongtao Ren, Xiaoling Lei, Ruobing Yi, Yinwei Qiu, Yufeng Zhang, Xing Liu, Minghong Wu, Long Yan, Chungang Duan, Shengli Zhang and Haiping Fang
    Novel 2D CaCl crystals with metallicity, room-temperature ferromagnetism, heterojunction, piezoelectricity-like property, and monovalent calcium ions
    Natl. Sci. Rev. (2020)
  15. Xing Hong Cai, Qiang Yang, Shaohui Zheng and Min Wang
    Net‐C18: a predicted two‐dimensional planar carbon allotrope and potential for an anode in Lithium ion battery
    Energy Environ. Sci. 0, 1 (2020)
  16. Venkatesh Krishnamurthy and Venkatasubramanian Viswanathan*
    Beyond Transition Metal Oxide Cathodes for Electric Aviation: The Case of Rechargeable CFx
    ACS Energy Lett. 5,3330-3335 (2020)
  17. Shijie Liu, Lei Zhao, Mingguang Yao, Maosheng Miao and Bingbing Liu
    Novel All‐Nitrogen Molecular Crystals of Aromatic N10
    Adv. Sci. 7,1902320 (2020)
  18. Zisheng Zhang, Zhi-Hao Cui, Elisa Jimenez-Izal, Philippe Sautet and Anastassia N. Alexandrova
    Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites
    ACS Catal. 10,13867 (2020)
  19. Cai Liu, Miaoxin Zhang, Xin Zhang, Biao Wan, Xiaona Li, Huiyang Gou, Yexin Wang, Fuxing Yin and Gongkai Wang
    2D Sandwiched Nano Heterostructures Endow MoSe2/TiO2−x/Graphene with High Rate and Durability for Sodium Ion Capacitor and Its Solid Electrolyte Interphase Dependent Sodiation/Desodiation Mechanism
    Small 16, 2004457 (2020)
  20. Sen Shao, Wenji Zhu, Jian Lv, Yanchao Wang, Yue Chen and Yanming Ma
    The exotically stoichiometric compounds in Al–S system under high pressure
    NPJ Comput. Mater. 6, 11 (2020)
  21. Luo Yan, Peng-Fei Liu, Hengtao Li, Yong Tang, Junjie He, Xingyong Huang, Bao-Tian Wang and Liujiang Zhou
    Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide B2O crystal with a high stability
    NPJ Comput. Mater. 6, 94 (2020)
  22. Saiyu Bu, Nan Yao, Michelle A. Hunter, Debra J. Searles and Qinghong Yuan
    Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration
    NPJ. Comput. Mater. 6, 1 (2020)
  23. Yadong Yu, Jian Zhou and Zhimei Sun
    Novel 2D Transition‐Metal Carbides: Ultrahigh Performance Electrocatalysts for Overall Water Splitting and Oxygen Reduction
    Adv. Funct. Mater. 2000570 (2020)
  24. Yuanhui Sun, Yawen Li, Tianshu Li, Koushik Biswas, Amalia Patanè and Lijun Zhang
    New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties
    Adv. Funct. Mater. 2001920 (2020)
  25. Jingyan Song, Ge Fei, Xiaobing Liu, Shuai Duan, Bingchao Yang, Xin Chen, David J. Singh, Yunxian Liu, Liuxiang Yang, Jiangang Guo and Ping Zhang
    Pressure-driven significant phonon mode softening and robust superconductivity in layered germanium phosphide
    J. Mater. Chem. A (2020)
  26. Changyan Zhu, Shiru Lin, Min Zhang, Quan Li, Zhongmin Su and Zhongfang Chen
    Ultrahigh capacity 2D anode materials for lithium/sodium-ion batteries: an entirely planar B7P2 monolayer with suitable pore size and distribution
    J. Mater. Chem. A 8, 10301 (2020)
  27. Cheng Tang, Kostya (Ken) Ostrikov, Stefano Sanvitoc and Aijun Du
    Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB3 monolayer
    Nanoscale Horiz (2020)
  28. Jiangang He, Zhenpeng Yao, Vinay I. Hegde, S. Shahab Naghavi, Jiahong Shen, Kyle M. Bushick and Chris Wolverton
    Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications
    Chem. Mater. 32,8229 (2020)
  29. Bo Gao, Randy Jalem and Yoshitaka Tateyama
    Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations
    Acs Appl. Mater. Inter. 12, 16350 (2020)
  30. Xue Zhao, Ziqiong Yang, Artem V. Kuklin, Glib V. Baryshnikov, Hans Ågren, Wenjing Liu, Haibo Zhang and Xiaohai Zhou
    BCN-Encapsulated Nano-nickel Synergistically Promotes Ambient Electrochemical Dinitrogen Reduction
    Acs Appl. Mater. Inter. 12, 31419 (2020)
  31. Dong Fan, Chengke Chen, Shaohua Lu, Xiao Li, Meiyan Jiang and Xiaojun Hu
    Highly Stable Two-dimensional Iron Monocarbide with Planar Hypercoordinate Moiety and Superior Li-ion Storage Performance
    ACS Appl. Mater. Inter. 12, 30297 (2020)
  32. Zhaoyong Guan and Shuang Ni
    Strain-Controllable High Curie Temperature, Large Valley Polarization, and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Janus VSeTe Monolayer
    ACS Appl. Mater. Inter. (2020)
  33. Wenbo Cheng, Biao Wan, Shishuai Xu, Miaoxin Zhang, Rongguang Zeng, Zexin Liu, Chengwei Zhang, Fuxing Yin, Gongkai Wang and Huiyang Gou
    Three-Dimensional Topotactic Host Structure Secured Ultra-Stable VP-CNOs Composite Anode for Long Lifespan Lithium and Sodium Ion Capacitors
    ACS Appl. Mater. Inter. 12, 29218 (2020)
  34. Jingjing Jia, Zhe Chen, Yuejie Liu, Yafei Li, and Jingxiang Zhao
    RuN2 Monolayer: A Highly Efficient Electrocatalyst for Oxygen Reduction Reaction
    ACS Appl. Mater. Inter. (2020)
  35. Hong-Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, and Yoshitaka Tateyama
    Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model
    ACS Appl. Mater. Inter. (2020)
  36. Chunlei Kou, Yuanye Tian, Miao Zhang, Eva Zurek, Xin Qu, Xiaoyu Wang, Ketao Yin, Yan Yan, Lili Gao, Mingchun Lu and Wensheng Yang
    M-graphene: A metastable two-dimensional carbon allotrope
    2D Materials 7, 025047 (2020)
  37. Yongseon Kim
    Minimum Co content limit in layer-structured cathode materials for Li-ion batteries
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  149. Xingman Liu, Min Zhang. Shuixing Wu, Ronglin Zhong, Yingying Liu, Ali Muhammad Arif, Yun Geng and Zhongmin Su
    All‐Metallic Zn=Zn Double‐π Bonded Octahedral Zn2M4 (M=Li, Na) Clusters with Negative Oxidation State of Zinc
    ChemPhysChem. 21, 459 (2020)
  150. Yanhui Guo, Tao Bo, Yiyuan Wu, Junrong Zhang, Zhansheng Lu, Weidong Li, Xiuping Li, Ping Zhang and Baotian Wang
    YS2 monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries
    Solid State Ionics. 345, 115187 (2020)
  151. D.Li and F.Ding
    Environment-dependent edge reconstruction of transition metal dichalcogenides: a global search
    MATERIALS. 8, 100079 (2020)
  152. Xingxing Jiang, Yueshao Zheng, Xiong-Xiong Xue, Jiayu Dai and Yexin Feng
    Ab initio study of the miscibility for solid hydrogen–helium mixtures at high pressure
    J Chem. Phys. 152, 074701 (2020)
  153. Xin Tian, Shuai Wang, Zhou-jun Wang, Hongqing Wang, Yonghua Zhou, Hong Zhong and Yu Mao
    Sustainable utilization of chlorine via converting HCl to Cl2 over a robust copper catalyst
    Molecular Catalysis 492, 110977 (2020)
  154. Lu Zeng, Ping‐Ji Deng, Jie Bi and Ben‐Chao Zhu
    Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be2MgnQ (Q = 0, −1; n = 1–11) clusters DFT study
    J. Comput. Chem. 41, 1885 (2020)
  155. Shi-Xiong Li*, Zheng-Ping Zhang, Zheng-Wen Long and De-Liang Chen
    Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB120/– (M = Li, Na, and K)
    Acs Omega 5, 20525 (2020)
  156. Feifei Ling, Kun Luo, Lingjuan Hao, Yufei Gao, Zhikang Yuan, Qi Gao, Yang Zhang, Zhisheng Zhao, Julong He and Dongli Yu
    Universal Phase Transitions of AlB2-Type Transition-Metal Diborides
    Acs Omega 5, 4620 (2020)
  157. Wencai Yi, Xingang Jiang, Tao Yang, Bingchao Yang, Zhen Liu and Xiaobing Liu
    Crystalline Structures and Energetic Properties of Lithium Pentazolate under Ambient Conditions
    Acs Omega 5, 24946(2020)
  158. Wencai Yi, Kefan Zhao, Zhixiu Wang, Bingchao Yang, Zhen Liu and Xiaobing Liu
    Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect
    ASC Omega 5, 6221 (2020)
  159. Adebayo A. Adeleke, Ericmoore E. Jossou, Nnanna U. Ukoji, Adebayo O. Adeniyi and Peter O. Egbele
    Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure
    ACS Omega 5, 26786 (2020)
  160. Shicong Ding, Ruiming Su, Wenwen Cui, Jian Hao, Jingming Shi and Yinwei Li
    High-Pressure Phases and Properties of the Mg3Sb2 Compound
    ACS Omega 5, 31902 (2020)
  161. Hongchao Wang, Nianrui Qu, Qing Li, Yiding Li, Zhiping Li, Huiyang Gou and Faming Gao
    First-priciples calculations on two superhard BCN allotropes: P 3 ¯ m1-BCN and I41md-BCN
    Comp Mater Sci. 184, 109869 (2020)
  162. Liang Ma, Jinqun Cai, Yingying Wang, MiZhou, Guangtao Liu and Hongbo Wang
    High-pressure study of the structural phase transition in Cu1.875Te
    Comp Mater Sci. 186, 110020 (2020)
  163. Guo-liang Yu, Tai-min Cheng, Zhi-rui Cheng and Xin-xin Zhang
    Exploration of new phase structure of FePd crystalline alloy with a stoichiometric of 1:1
    Comp Mater Sci. 186, 110168 (2020)
  164. Yiheng Shen, Yaguang Guo and Qian Wang
    Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet
    Adv. Thery Simul. 3,2000027 (2020)
  165. Feifei Ling, Lingjuan Hao, Kun Luo, Zhikang Yuan, Yufei Gao, Qi Gao, Yingmei Li, Zhisheng Zhao, Yang Zhang and Dongli Yu
    Potential high-Tc superconductivity in ZrB2 polymorph under pressure
    Comp. Mater. Sci. 176, 109517 (2020)
  166. Qian Li and Ligang Chen
    Superconducting atmospheric structure and pressure-induced novel phases of cobalt mononitride
    Comp. Mater. Sci. 174, 109464 (2020)
  167. Wenjie Zhu, Yingying Chen, Aijie Mao, Jiguang Du and Gang Jiang
    First principles study of the elastic and thermodynamic properties of Mg-Al alloys
    Comp. Mater. Sci. 177, 109587 (2020)
  168. Lu Zeng, Xiao-Fan Wei, Mei-Kun Liang, Ping-Ji Deng,Jie Bi and Ben-Chao Zhu
    BeMg9: A tower-like type doped magnesium clusters with high stability
    Comp. Mater. Sci. 182, 109795 (2020)
  169. Jing Huang and Meng Ju
    First-principle study of the microstructure and electronic properties for Cr3+ doped yttrium orthoaluminate
    Comp. Mater. Sci. 174, 109467 (2020)
  170. Junru Kou, Yalan Zhou, Kai-Lei Li and Li-Hua Gan
    The stability, electronic, mechanical and thermal properties of three novel superhard carbon crystals
    Comp. Mater. Sci. 182, 109758 (2020)
  171. Quan Chen and Yong Yang
    Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions
    Comp. Mater. Sci. 180, 109708 (2020)
  172. Chunying Pu, Benyuan Ma, Haiyan Wang,Xin Tang and Dawei Zhou
    Exploring the real ground-state structures of W3Si silicides from first-principles calculations
    Comp. Mater. Sci. 180, 109719 (2020)
  173. Dandan Zhang, Xuedi Xu, Mingchun Lu, Tiange Bi, Yuanye Tian, Songbo Zhang, Yan Yan, Yonghui Due, Miao Zhang and Lili Gao
    Predicted crystal structures of titanium nitrides at high pressures
    Comp. Mater. Sci. 180, 109720 (2020)
  174. Cuan-Cuan Zhu, Hai-Yan Wang, Xiu-Lu Zhang and Zhong-Li Liu
    Ab initio phase diagram of WSe based on crystal structure prediction
    Comp. Mater. Sci. 180, 109720 (2020)
  175. Mei Xiong, Zhikang Yuan, Feng Mao, XiaoDong Wang, Dongliang Jin, Qian Zhang, Dongli Yu, Changji Wang and Shizhong Wei
    Superhard B28N32 with three-dimensional metallicity: First-principles prediction
    Comp. Mater. Sci. (2020)
  176. Lijuan Zhang, Xindi Du, Ying Sun, Xin Bao, Meiguang Zhang and Peifang Li
    Crystal Structure and Properties of Iodine Monofluoride Compounds at High Pressure
    J. Phys. Condens. Mat. 32,38 (2020)
  177. Lijuan Zhang, Xin Bao, Ying Sun, Xinjun Ma, Tianji Ou and Peifang Li
    High-pressure Crystal Structure and Properties of BrCl
    J. Phys. Condens. Mat. (2020)
  178. Lu Zeng, Xiao-Fan Wei, Mei-Kun Liang, Jun Zhao and Ben-Chao Zhu
    Probing on the Stable Structure of Silicon-Doped Charged Magnesium Nanomaterial Sensor: SiMgn±1 (N = 2−12) Clusters DFT Study
    Front Mater 7,221 (2020)
  179. Qun Wei, Rui Zhang, Bing Wei, Ruike Yang, Haiyan Yan, Meiguang Zhang, Mingwei Hu and Xuanmin Zhu
    A new carbon allotrope with C28 cage: T-C64
    Chinese J Phys. (2020)
  180. Peng Zhang, Haitao Liu, Wenli Zou, Ping Zhang and Shuxian Hu
    Relativistic Effects Stabilize the Planar Wheel-like Structure of Actinides Doped Gold Clusters: An@Au7 (An = Th to Cm)
    J Phys. Chem. A (2020)
  181. Hai-Sheng Li, Donghui Wei, Xingju Zhao, Xiaoyan Ren, Dawei Zhang and Weiwei Ju
    Thermal Stability of Ag13– Clusters Studied by Ab Initio Molecular Dynamics Simulations
    J Phys. Chem. A 124,4325 (2020)
  182. Weiguo Sun, Dongliang Kang, Bole Chen, Xiaoyu Kuang, Kewei Ding and Cheng Lu
    Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes
    J Phys. Chem. A (2020)
  183. Sheng-Jie Lu, Hong-Guang Xu, Xi-Ling Xu, and Wei-Jun Zheng
    Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations
    J Phys. Chem. A 124, 9818 (2020)
  184. Yanhao Lin, Qingyang Hu, Li Zhu and Yue Meng
    Structure and Stability of Iron Fluoride at High Pressure–Temperature and Implication for a New Reservoir of Fluorine in the Deep Earth
    Minerals, 10,783 (2020)
  185. Benchao Zhu, Shuai Zhang and Lu Zeng
    The effect of silicon doping on the geometrical structures, stability, and electronic and spectral properties of magnesium clusters: DFT study of SiMgn (n = 1‐12) clusters
    J. Appl. Phys. 120,e26143 (2020)
  186. K. Aziz and C. E. Ekuma
    Electronic and vibrational spectroscopy of miscible MgO–ZnO ternary alloys
    J. Appl. Phys. 127, 075706 (2020)
  187. Jian-Li Ma, Yi-Long Wu, Dan-Li Song, Zhi-Fen Fu, Jian-Ping Zhou, Peng Liu, Xuan-Min Zhu and Qun Wei
    A first-principles prediction of an sp3 carbon allotrope comprising four-, five-, six-, and eight-member rings
    J. Appl. Phys. 127, 245112 (2020)
  188. Bin Li, Zilong Miao, Lei Ti, Shengli Liu, Jie Chen, Zhixiang Shi and Eugene Gregoryanz
    Predicted high-temperature superconductivity in cerium hydrides at high pressures
    J. Appl. Phys. 126, 235901 (2020)
  189. Zhiguang Liao, Changdong Liu, Yue Zhang, Yongliang Guo and Xuezhi Ke
    First-principles study on crystal structures and superconductivity of molybdenum hydrides under high pressure
    J. Appl. Phys. 128, 105901 (2020)
  190. Lingjuan Hao, Zhikang Yuan, Xiaogang Guo, Yang Zhang, Kun Luo, Yufei Gao, Feifei Ling, Xinghao Chen, Zhisheng Zhao and Dongli Yu
    Ab initio study of pressure–induced metallization and superconductivity in orthorhombic LiBH2 phase under ultra-high pressure
    Phys. Lett. A 384, 126525 (2020)
  191. Dan Jin, Xiaojing Yao, Pan Li, Zhixue Tian and Ying Liu
    Properties of RhP predicted by first-principles
    Phys. Lett. A 24, 126426 (2020)
  192. Jing Chen, Qiang Wei, Huan Yang and Shi-Bo Cheng
    On the structures, electronic properties, and superhalogen regulation of the MnB6− cluster: A density functional theory investigation
    Chem. Phys. Lett. 754, 137723 (2020)
  193. Mei Xiong, Qian Zhang, Mengke Gao, Yucheng Zhou, Dongliang Jin, Mengdong Ma, Feng Mao, Cheng Zhang, Zhikang Yuan and Shizhong Wei
    Prediction of three-dimensional B3N5 with one-dimensional metallicity
    Chem. Phys. Lett. 760, 138002 (2020)
  194. Ju-Wei Wang, Lin-Xia Lv, Hao Liang, Shuai Zhang, Wei Dai and Ben-Chao Zhu
    Structural and electronic properties of halogen (X)-doped aluminium clusters
    Chem. Phys. Lett. 757, 137870 (2020)
  195. Shi-Jie Lv, Geng-Xin Yin and Hai-Yan Wang
    Electronic, mechanical and vibrational properties of a tubular tetragonal carbon
    Chem. Phys. Lett. 751, 137565 (2020)
  196. XiFu, Jiyuan Guo and Liming Li
    Predicting two-dimensional diphosphorus silicide monolayer by the global optimization method
    Chem. Phys. Lett. 751, 137514 (2020)
  197. Yanyan Liu, Kang Sun, Jianchun Jiang, Wenshu Zhou, Yuan Shang, Chenxia Du and Baojun Li
    Metallurgical Pyrolysis toward Co@Nitrogen-Doped Carbon Composite for Lithium Storage
    Green Energy & Environment (2020)
  198. Xiang Lin, Weiwei Zhang, Zhuo Mao, Xiaodong Jian and Ping Wu
    Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study
    J Mater. Res. 35, 263 (2020)
  199. Mouna Ben, Hadj Ayed and Houcine Ghalla
    Solvation of lithium ion in helium clusters: Structural properties and relative stabilities
    J. Mol. Graph Model 98, 107582 (2020)
  200. Sheng-Jie Lu, Meng-Yuan Wang, Li-Shun Wu and Yi-Fang Wu
    Modification of geometrical and electronic structures of anionic and neutral silicon clusters by double-doped tantalum atoms
    Mol. Phys. 1-19 (2020)
  201. Haitao Liu, Haibin Cao, Xiuhua Cui, Haiming Duan, Qun Jing and Qian Wang
    The geometry, electronic and magnetic properties of VLi n (n = 2–13) clusters using the first-principles and PSO method
    Mol. Phys. 1-8 (2020)
  202. Lijuan Yan
    The magnetic binary lithium clusters W2Lin (n = 15‐19): A theoretical prediction of “di‐superatomic molecules”
    Int. J Quantum Chem. e26434 (2020)
  203. Yong Kai Wei, Liang Quan Jia, Yan Yan Fang, Long Jun Wang, ZhiXiu Qian, JiaoNan Yuan, Gurudeeban Selvaraj, GuangFu Ji and DongQing Wei
    Formation and superconducting properties of predicted ternary hydride ScYH6 under pressures
    Int. J Quantum Chem. e26459 (2020)
  204. Xu-Han Shi (时旭含), Bo Liu (刘波), Zhen Yao (姚震) and Bing-Bing Liu (刘冰冰)
    Pressure-Stabilized New Phase of CaN4
    Chinese Phys. Lett. 37,047101 (2020)
  205. Lu Li, Xiuhua Cui, Haibin Cao, Yi Jiang, Haiming Duan, Qun Jing, Jing Liu and Qian Wang
    Structural evolution and magnetic properties of ScLin (n=2~13) clusters: A PSO and DFT investigation
    Chinese Phys. B. 29 (2020)
  206. Yuan Sun, Bin Xu and Lin Yi
    HfN2 monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility
    Chinese Phys. B. 29 (2020)
  207. Yue Zhang, Yongliang Gu, Zhiguang Liao, Changdong Liu, Ping Huai, Zhiyuan Zhu and Xuezhi Ke
    Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4
    High Pressure Res. 40,267 (2020)
  208. Qun Wei, Xinchao Yang, Bing Wei, Mingwei Hu, Wen Tong, Ruike Yang, Haiyan Yan, Meiguang Zhang, Xuanmin Zhu and Ronghui Yao
    Orthorhombic carbon oC48: A new superhard carbon allotrope
    Solid State Commun. 319, 113994 (2020)
  209. Hefei Li, Ying Sun, Guangtao Liu, Hongbo Wang and Hanyu Liu
    Superconducting thorium hydrides under high pressure
    Solid State Commun. 309, 113820 (2020)
  210. Changbo Chen, Ying Xu, Dawei Zhou and Fubo Tian
    Pressure-induced the formation of Mg(CH3)2 and Ca(CH3)2 studied by the first principles
    Solid State Commun. 320,114027 (2020)
  211. Sheng-Jie Lu and Yi-Fang Wu
    The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit
    Thero Chem. Acc. 139, 1 (2020)
  212. Zhen-Wei Niu, Mei Tang and Ling-Cang Cai
    Structural stabilities of iron silicides at high pressures and temperatures
    Int. J. Mod. Phys. B 34，12（2020）
  213. Chenggang Li, Weiguang Chen, Yingqi Cui, Wenjing Li, Guolei Li, Yu Ma, Hongfei Li, Baozeng Ren and Yanfei Hu
    Structures, stabilities and electronic properties of the bimetal V2 -doped Sin (n = 1–10) clusters: a density functional investigation
    Eur Phys. J D. 74 111 (2020)
  214. Yong-Liang Guo, Jun-Hong Wei, Xiao Liu, Xue-Zhi Ke and Zhao-Yong Jiao
    Ab initio study on crystal structure and phase stability of ZrC2 under high pressure
    Chinese Phys. B (2020)
  215. Lijuan Yan, Jianmei Shao, Yongqiang Li
    Electronic Shell Study of Prolate Lin (n=15-17) Clusters: Magnetic Superatomic Molecules
    Chinese Phys. B (2020)
  216. Ming-Wei Chen, Zhao Liang, Mei-Ling Liu, Uppalapati Pramod Kumar, Chao Liu and Tong-Xiang Liang
    First principles study of post-boron carbide phases with icosahedra broken*
    Chinese Phys. B (2020)
  217. Bin-Hua Chu, Yuan Zhao and De-Hua Wang
    The ground-state structure and physical properties of YB3 predicted from First-Principles Calculations
    Chinese Phys. B (2020)
  218. Yingying Chen, Xilong Dou, Wenjie Zhu, Gang Jiang and Aijie Mao
    Structural, mechanical and thermodynamic properties study on Mg–Y alloys from first-principles calculations
    Int. J Mod. Phys. B (2020)
  219. Xiaofeng Li, Junyi Du, and Ziyu Hu
    Theoretical research on novel monoclinic Zr2B5 from first principles calculations
    Eur. Phys. J. Appl. Phys. 92, 30401 (2020)
  220. Shi Xu-Han, Li Hai-Yan, Yao Zhen and Liu Bing-Bing
    First-principles study of Ca5N4 at high pressure
    Acta Phys. Sin-Ch ED 69,067101 (2020)
  221. Hu Qian-Ku, Hou Yi-Ming, Wu Qing-Hua, Qin Shuang-Hong, Wang Li-Bo and Zhou Ai-Guo
    Theoretical calculations of stabilities and properties of transition metal borocarbides TM3B3C and TM4B3C2 compound
    Acta Phys. Sin-Ch ED 68,096201 (2020)
  222. Song Ting, Sun Xiao-Wei, Wei Xiao-Ping, Ouyang Yu-Hua, Zhang Chun-Lin, Guo Peng and Zhao Wei
    High-pressure structure prediction and high-temperature structural stability of periclase
    Acta Phys. Sin-Ch ED 68,126201 (2020)

2019

  1. Hangtian Zhu, Jun Mao, Yuwei Li, Jifeng Sun, Yumei Wang, Qing Zhu, Guannan Li, Qichen Song, Jiawei Zhou, Yuhao Fu, Ran He, Tian Tong, Zihang Liu, Wuyang Ren, Li You, Zhiming Wang, Jun Luo, Andrei Sotnikov, Jiming Bao, Kornelius Nielsch, Gang Chen, David J. Singh and Zhifeng Ren
    Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
    Nature Commun. 10, 270 (2019)
  2. Jiangang He, Yi Xia, S. Shahab Naghavi, Vidvuds Ozoliņš and Chris Wolverton
    Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity
    Nature Commun. 10, 719 (2019)
  3. Xin Li, Xiaoli Huang, Defang Duan, Chris J. Pickard, Di Zhou, Hui Xie, Quan Zhuang, Yanping Huang, Qiang Zhou, Bingbing Liu and Tian Cui
    Polyhydride CeH9 with an atomic-like hydrogen clathrate structure
    Nature Commun. 10, 3461 (2019)
  4. Ziyuan Zhao, Shoutao Zhang, Tong Yu, Haiyang Xu, Aitor Bergara and Guochun Yang
    Predicted Pressure-Induced Superconducting Transition in Electride Li6P
    Phys. Rev. Lett. 122, 097002 (2019)
  5. Ying Sun, Jian Lv, Yu Xie, Hanyu Liu and Yanming Ma
    Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure
    Phys. Rev. Lett. 123, 097001 (2019)
  6. Tong Yu, Ziyuan Zhao, Yuanhui Sun, Aitor Bergara, Jianyan Lin, Shoutao Zhang, Haiyang Xu, Lijun Zhang, Guochun Yang and Yichun Liu
    Two-Dimensional PC6 with Direct-Band Gap and Anisotropic Carrier Mobility
    J. Am. Chem. Soc. 141, 1599 (2019)
  7. Jianyan Lin, Ziyuan Zhao, Chunyu Liu, Jing Zhang, Xin Du, Guochun Yang and Yanming Ma
    IrF8 Molecular Crystal under High Pressure
    J. Am. Chem. Soc. 141, 5409 (2019)
  8. Chengxi Huamg, Junsheng Feng, Jian Zhou, Hongjun Xiang, Kaiming Deng, Erjun Kan
    Ultra-high-temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors
    J. Am. Chem. Soc. 141, 12413 (2019)
  9. Cui Ding, Guanming Gong, Yanzhao Liu, Fawei Zheng, Zhiyu Zhang, Haohao Yang, Zhe Li, Ying Xing, Jun Ge, Ke He, Wei Li, Ping Zhang, Jian Wang, Lili Wang and Qikun Xue
    Signature of Superconductivity in Orthorhombic CoSb Monolayer Films on SrTiO3(001)
    ACS Nano 13, 10434 (2019)
  10. Dashuai Wang, Fei Li, Ruqian Lian, Jing Xu, Dongxiao Kan, Yanhui Liu, Gang Chen, Yury Gogotsi and Yingjin Wei
    A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti3C2T2 MXene in Lithium–Sulfur Batteries
    ACS Nano 13, 11078(2019)
  11. Minghao Sun, Jiapeng Ji, Mingyu Hu, Mouyi Weng, Yaping Zhang, Haisheng Yu, Jiajun Tang, Junchao Zheng, Zheng Jiang, Feng Pan, Chengdu Liang and Zhan Lin
    Overwhelming the Performance of Single Atoms with Atomic Clusters for Platinum-Catalyzed Hydrogen Evolution
    ACS Catal. 9, 8213 (2019)
  12. Bingcheng Luo, Yuan Yao, Enke Tian, Hongzhou Song, Xiaohui Wang, Guowu Li, Kai Xi, Baiwen Li, Haifeng Song and Longtu Li
    Graphene-like monolayer monoxides and monochlorides
    Proc. Natl. Acad. Sci. USA 116, 17213 (2019)
  13. Chunmei Zhang, Yihan Nie, Stefano Sanvito and Aijun Du
    First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization
    Nano Lett. 19, 1366 (2019)
  14. Yan Xu, Yifan Ye, Shuyang Zhao, Jun Feng, Jia Li, Hao Chen, Ankun Yang, Feifei Shi, Lujie Jia, Yang Wu, Xiaoyun Yu, Per-Anders Glans-Suzuki, Yi Cui, Jinghua Guo and Yuegang Zhang
    In Situ X-ray Absorption Spectroscopic Investigation of the Capacity Degradation Mechanism in Mg/S Batteries
    Nano Lett. 19, 2928 (2019)
  15. Jiewen Xiao, Guangmin Zhou, Hetian Chen, Xiang Feng, Dominik Legut, Yanchen Fan, Tianshuai Wang, Yi Cui and Qianfan Zhang
    Elaboration of Aggregated Polysulfide Phases: From Molecules to Large Clusters and Solid Phases
    Nano Lett. 19, 7487 (2019)
  16. Yu Qie, Shou Wang, Qiang Sun
    Three dimensional metallic porous SiC4 allotropes: Stability and battery applications
    Nano Energy 63, 103862 (2019)
  17. Tongtong Li, Cheng He and Wenxue Zhang
    Two-dimensional porous transition metal organic framework materials with strongly anchoring ability as lithium-sulfur cathode
    Energy Storage Materials 25, 866 (2019)
  18. Yihong Bai, Zhen Liu, Jorge Botana, Dadong Yan, Hai-Qing Lin, Jian Sun, Chris J. Pickard, Richard J. Needs and Mao-Sheng Miao
    Electrostatic force driven helium insertion into ammonia and water crystals under pressure
    Commun. Chem. 2, 102 (2019)
  19. Hong Wu, Xingxing Li, Ruiqi Zhang and Jinlong Yang
    Proposal of a Stable B3S Nanosheet as an Efficient Hydrogen Evolution Catalyst
    J. Mater. Chem. A 7, 3752 (2019)
  20. Shuang Zheng, Tong Yu, Jianyan Lin, Huan Lou, Haiyang Xu and Guochun Yang
    FeP3 monolayer as a high-efficiency catalyst for hydrogen evolution reaction
    J. Mater. Chem. A 7, 25665 (2019)
  21. Ziyuan Zhao, Tong Yu, Shoutao Zhang, Haiyuan Xu, Guochun Yang and Yichun Liu
    Metallic P3C monolayer as anode for sodium-ion batteries
    J. Mater. Chem. A 7, 405 (2019)
  22. Yadong Yu, Zhonglu Guo, Qiong Peng, Jian Zhou and Zhimei Sun
    Novel two-dimensional molybdenum carbides as high capacity anodes for lithium/sodium-ion batteries
    J. Mater. Chem. A 7, 12145 (2019)
  23. Tongtong Li, Cheng He and Wenxue Zhang
    A novel porous C4N4 monolayer as a potential anchoring material for lithium–sulfur battery design
    J. Mater. Chem. A 7, 4134 (2019)
  24. He Huang, Honghui Wu, Cheng Chi, Baoling Huang and Tongyi Zhang
    Ab initio investigations of orthogonal ScC2 and ScN2 monolayers as promising anode materials for sodium-ion batteries
    J. Mater. Chem. A 7, 8897 (2019)
  25. Changyan Zhu, Xin Qu, Min Zhang, Jianyun Wang, Quan Li, Yun Geng, Yanming Ma and Zhongmin Su
    Planar NiC3 as a reversible anode material with high storage capacity for lithium-ion and sodium-ion batteries
    J. Mater. Chem. A 7, 13356 (2019)
  26. Biao Wan, Shishuai Xu, Xiaohong Yuan, Hu Tang, Dajian Huang, Wenju Zhou, Lailei Wu, Jingwu Zhang and Huiyang Gou
    Diversities of stoichiometry and electrical conductivity in sodium sulfides
    J. Mater. Chem. A 7, 16472 (2019)
  27. Saibal Jana, Siby Thomas, Chi Ho Lee, Byeongsun Jun and Sang Uck Lee
    B3S monolayer: prediction of a high-performance anode material for lithium-ion batteries
    J. Mater. Chem. A 7, 12706 (2019)
  28. Meiling Xu, Guohui Zhan, Siyu Liu, Dongqin Zhang, Xin Zhong, Ziyang Qu, Yinwei Li, Aijun Du, Haijun Zhang and Yanchao Wang
    PT-symmetry-protected Dirac states in strain-induced hidden MoS2 monolayer
    Phys. Rev. B 100, 235435 (2019)
  29. Xiao Tang, Weiguo Sun, Yuantong Gu, Cheng Lu, Liangzhi Kou and Changfeng Chen
    CoB6monolayer: A robust two-dimensional ferromagnet
    Phys. Rev. B 99, 045445 (2019)
  30. Xiaolei Feng, Pengyue Gao, Xue Li, Min Wu, Hui Wang, Jian Lv, Simon A.T.Redfern, Hanyu Liu and Yanming Ma
    High-pressure modulated structures in beryllium chalcogenides
    Phys. Rev. B 100, 014102 (2019)
  31. Yuanzheng Chen, Xiaolei Feng, Jiao Chen, Xinyong Cai, Bai Sun, Hongyan Wang, Huarong Du, Simon A. T. Redfern, Yu Xie and Hanyu Liu
    Ultrahigh-pressure induced decomposition of silicon disulfide into silicon-sulfur compounds with high coordination numbers
    Phys. Rev. B 99, 184106 (2019)
  32. Xiaowei Liang, Aitor Bergara, Linyan Wang, Bin Wen, Zhisheng Zhao, Xiang-Feng Zhou, Julong He, Guoying Gao and Yongjun Tian
    Potential high-Tc superconductivity in CaYH12 under pressure
    Phys. Rev. B 99, 100505 (2019)
  33. Linyan Wang, Fei Tian, Xiaowei Liang, Yuhao Fu, Xufeng Mu, Jingying Sun, Xiang-Feng Zhou, Kun Luo, Yang Zhang, Zhisheng Zhao, Bo Xu, Zhifeng Ren and Guoying Gao
    High-pressure phases of boron arsenide with potential high thermal conductivity
    Phys. Rev. B 99, 174104 (2019)
  34. Jianjun Ying, Xue Li, Eran Greenberg, Vitali B. Prakapenka, Hanyu Liu and Viktor V. Struzhkin
    Synthesis and stability of tantalum hydride at high pressures
    Phys. Rev. B 99, 224504 (2019)
  35. Xiaowei Liang, Shutao Zhao, Cancan Shao, Aitor Bergara, Hanyu Liu, Linyan Wang, Rongxin Sun, Yang Zhang, Yufei Gao, Zhisheng Zhao, Xiang-Feng Zhou, Julong He, Dongli Yu, Guoying Gao and Yongjun Tian
    First-principles study of crystal structures and superconductivity of ternary YSH6 and LaSH6 at high pressures
    Phys. Rev. B 100, 184502 (2019)
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    Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots
    RCS Adv. 9, 5091 (2019)
  142. Yan-Mei Dou, Chang-Wen Zhang, Ping Li and Pei-Ji Wang
    Novel graphene-like two-dimensional bilayer germanene dioxide: electronic structure and optical properties
    RCS Adv. 9, 9633 (2019)
  143. Kang Yang, Jingming Shi, Shicong Ding, Ruiming Su, Wenwen Cui, Meiling Xu, Jian Hao and Yinwei Li
    Prediction of pressure-induced phase transformations in Mg3As2
    RCS Adv. 9, 34401 (2019)
  144. Ai-Jie Mao, Xiao-Yu Kuang, Hao Cheng, Li-Huan Zhang and Xiao-Rong Cheng
    Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters
    Z Naturforsch A 74, 2 (2019)
  145. Xingman Liu, Min Zhang, Shuixing Wu, Ronglin Zhong, Yingying Liu, Ali Muhammad Arif, Yun Geng and Zhongmin Su
    All‐metallic Zn=Zn double‐π bonded octahedral Zn2M4 (M=Li, Na) clusters with negative oxidation state of Zinc
    Chemphyschem (2019)
  146. Qiaoling Xu, Alessandro Stroppa, Jian Lv, Xingang Zhao, Dongwen Yang, Koushik Biswas and Lijun Zhang
    Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites
    Phys. Rev. Materials 3, 125401 (2019)
  147. A.Saikumaran, Jaiganesh, Chanchal Ghosh, R. Mythili, D. Sornaduraib, N. Subramanianbe, S. Mathi Jayabe and Saroja Saibaba
    Experimental and theoretical study of microstructural characteristics and phase stability in equiatomic CrFeMoV alloy
    Mater. Charact. 154, 449 (2019)
  148. Meiling Xu, Xin Zhong, Jian Lv, Wenwen Cui, Jingming Shi, V. Kanchana, G. Vaitheeswaran, Jian Hao, Yanchao Wang and Yinwei Li
    Ti-fraction-induced electronic and magnetic transformations in titanium oxide films
    J. Chem. Phys. 150, 154704 (2019)
  149. Shengjie Lu, Xiling Xu, Hongguang Xu and Weijun Zheng
    Structures and bonding properties of CPt2−/0 and CPt2H−/0: Anion photoelectron spectroscopy and quantum chemical calculations
    J. Chem. Phys. 151, 224303 (2019)
  150. Lijuan Yan
    Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M1M2@Li20 (M1/M2 = Ti and W)
    J. Phys. Chem. A 123, 5517 (2019)
  151. XueTing Wang, YuWei Li, Yu-Xuan Pang, YuanHui Sun, Xin-Gang Zhao, Jin-Rui Wang and LiJun Zhang
    Rational design of new phases of tin monosulfide by first-principles structure searches
    Sci. China Phys. Mech. 61, 107311 (2019)
  152. Haiyan Lv, Guohua Zhong, Ming Chen, Chunlei Yang, Xiaojia Chen and Haiqing lin
    Structure, charge transfer, and superconductivity of M-doped phenanthrene (M = Al, Ga, and In): A comparative study of K-doped cases
    Sci. China Phys. Mech. 62, 957412 (2019)
  153. Yanhui Guo, Tao Bo, Yiyuan Wu, Junrong Zhang, Zhansheng Lu, Weidong Li, Xiuping Li, Ping Zhang and Baotian Wang
    YS2 monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries
    Solid State Ionics 345, 115187 (2019)
  154. Ju ChenWenwen, Cui Jingming Shi, Meiling Xu, Jian Hao, Artur P. Durajski and Yinwei Li
    Computational Design of Novel Hydrogen-Rich YS–H Compounds
    Acs Omega 4, 14317 (2019)
  155. Xiao Z. Yan, Yang M. Chen and Hua Y. Geng
    Prediction of the Reactivity of Argon with Xenon under High Pressures
    Acs Omega 4, 13640 (2019)
  156. Ismail Harran, Yuanzheng Chen, Hongyuan Wang, Yuxiang Ni and Mohanad M.E.Ali
    Exploring high-pressure iron boride compounds: Structural electronics and mechanical properties
    Comp. Mater. Sci. 162, 69 (2019)
  157. A. Bautista Hernandez, W. Ibarra Hernandez, A.A. Pelaez Cid, J.H Camacho Garcia, M. Salazar Villanueva
    Prediction, and physic-chemical properties of (TiO2)n n = 15–20 clusters and their possible catalytic application: A DFT study
    Comp. Mater. Sci. 162, 228 (2019)
  158. YingXu, Sihan Wang, ChangboChen, HaijunLi, Dan Zhou
    Superconductivity at 23 K in MgLi compound at ultrahigh pressure
    Comp. Mater. Sci. 164, 158 (2019)
  159. Yingqi Cui, Jinhai Gao, Jie Zhang, Chenggang Li, Yanan Tang and Hao Tian
    Pressure-induced novel metallic phase in non-stoichiometric cadmium selenides: A first-principles study
    Comp. Mater. Sci. 167, 191 (2019)
  160. Peifang Li, Xindi Du, Guoying Gao, Rongxin Sun, Lijuan Zhang, Weihua Wang
    New modulated structures of solid bromine at high pressure
    Comp. Mater. Sci. 171, 109205 (2019)
  161. Shitai Guo, Jiani Lin, Jianfu Li, Qinglin Wang, Hao Wu, Hongyang Zhu, Xiaoli Wang
    High-pressure stable phases in mercury azide
    Comp. Mater. Sci. 169, 109147 (2019)
  162. Jing Huang and Meng Ju
    First-principle study of the microstructure and electronic properties for Cr3+ doped yttrium orthoaluminate
    Comp. Mater. Sci. 174, 109467 (2019)
  163. Kai Hu, Qinjun Chen and Shengyi Xie
    Pressure induced superconductive 10-fold coordinated TaS2: a first-principles study
    J. Phys-Condens. Mat. 32, 085402 (2019)
  164. Zhiying Guo, Haiying Xing, Yan Wang, Quanjie Jia, Zhijian Zheng, Yu Gong, Dongliang Yang, Haijing Li, Xinyu Hao, Juncai Dong
    Pressure-induced phase transitions and structural evolution across the insulator-metal transition in bulk and nanoscale BiFeO3
    J. Phys-Condens. Mat. 31, 265404 (2019)
  165. Xuehui Xiao, Defang Duan, Hui Xie, Ziji Shao, Da Li, Fubo Tian, Hao Song, Hongyu Yu, Kuo Bao and Tian Cui
    Structure and superconductivity of protactinium hydrides under high pressure
    J. Phys-Condens. Mat. 31, 315403 (2019)
  166. Siyu Jin, Bole Chen, Xiaoyu Kuang, Cheng Lu and Gennady Gutsev
    Structural evolution and electronic properties of medium-sized boron clusters doped with scandium
    J. Phys-Condens. Mat. 31, 485302 (2019)
  167. Shengjie Lu
    B3Si12: A hexagonal prism with three short B-B single bonds at the center coordinated by a Si12 cage and reinforced by aromaticity
    J. Phys-Condens. Mat. 1183, 5 (2019)
  168. Chao Liu, Tao Hu, Yabei Wu, Heng Gao, Yali Yang and Wei Ren
    Two-dimensional selenium allotropes from first principles and swarm intelligence
    J. Phys-Condens. Mat. 31, 23 (2019)
  169. Hao Cheng, Ai-Jie Mao, Xiao-Rong Cheng, Hao Tian, Xi-Long Dou, Si-Min Yang and Xiao-YuKuang
    Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite
    J. Phys-Condens. Mat. (2019)
  170. Jurong Zhang, Xiaolei Feng, Guangtao Liu, Simon A T Redfern and Hanyu Liu
    Computational prediction of a +4 oxidation state in Au via compressed AuO2 compounds
    J. Phys-Condens. Mat. 32, 015402 (2019)
  171. Jing Zhang, Shoutao Zhang, Ziyuan Zhao, Jianyan Lin, Shuang Zheng, Yu Sun and Guochun Yang
    Structural and electronic properties of tungsten oxides under high pressures
    J. Phys-Condens. Mat. 32, 085403 (2019)
  172. Haijun Zhang, Xiutao Li, Xuefang Meng, Suting Zhou, Guang Yang and Xiaomeng Zhou
    Isoelectronic analogues of graphene: the BCN monolayers with visible-light absorption and high carrier mobility
    J. Phys-Condens. Mat. 31, 12 (2019)
  173. L B Meng, Y J Zhang and S Ni
    Prediction of staggered stacking 2D BeP semiconductor with unique anisotropic electronic properties
    J. Phys-Condens. Mat. 32, 085301 (2019)
  174. Chenling Li, Jing Wang, Ying Liu
    Structural prediction for zirconium boride monolayer
    Physica E 113, 43 (2019)
  175. Dong Die, Benxia Zheng, Junying Yue, Jianjun Guo and Quan Du
    The ground-state structure, optical-absorption and photoelectron spectrum of silver clusters
    Physica E 117, 113805 (2019)
  176. Chao Liu, Mingwei Chen, Jian Li, Lingyu Liu, Penghui Li, Mengdong Ma, Cancan Shao, Julong He and Tongxiang Liang
    A first-principles study of novel cubic AlN phases
    J. Phys. Chem. Solids. 130, 58 (2019)
  177. Lei Chen, Junlian Xu, Meiguang Zhang, Yun Zhang
    Theoretical study on structural, mechanical and electronic properties of ternary mononitride Ti0.5W0.5N from first-principles calculations
    Mater. Chem. Phys. 242, 122476 (2019)
  178. Bin Li, Zilong Miao, Lei Ti, Shengli Liu, Jie Chen, Zhixiang Shi and Eugene Gregoryanz
    Predicted high-temperature superconductivity in cerium hydrides at high pressures
    J. Appl. Phys. 126, 235901 (2019)
  179. Li Shao, Xiangyuang Duan, Yan Li, Qingxin Yuan, Yinxiao Du, Fanguang Zeng, Bo Gao, Honggang Ye and Pei Ding
    Rediscover δ5 boron sheet: Interaction with Ni substrate and MoS2 monolayer
    J. Appl. Phys. 125, 7 (2019)
  180. Yufei Gao, Pan Ying, Yingju Wu, Shuai Chen, Mengdong Ma, Linyan Wang, Zhishen Zhao and Dongli Yu
    First-principles studies of superhard BC8N structures
    J. Appl. Phys. 125, 175108 (2019)
  181. Lingjuan Hao, Xiaochuan Li, Yang Zhang, Kun Luo, Yufei Gao, Zhikang Yuan, Feifei Ling, Zhisheng Zhao and Dongli Yu
    Electronic structure and superconductivity in hexagonal Li3B2 and Li2B2H phases under pressure
    J. Appl. Phys. 125, 223902 (2019)
  182. Yi X. Wang, Zheng X. Yan, Wei Liu and Gao L. Zhou
    Novel high pressure structures and mechanical properties of rhenium diboride
    J. Appl. Phys. 126, 135901 (2019)
  183. Lijuan Yan
    The finding of transition-metal-doped binary superatoms: TM@Li15
    J. Phys. B-At Mol. Opt. (2019)
  184. Yan Qian, Haiping Wu, Erjun Kan and Kaiming Deng
    Graphene-like quaternary compound SiBCN: A new wide direct band gap semiconductor predicted by a first-principles study
    EPL-Europhys Lett. 118, 1 (2019)
  185. Jianfu Li, Shitai Guo, Zuoqin Zhu, Jiani Lin, Haiyan Lv, Hongzhe Pan, Hongyang Zhu and Xiaoli Wang
    Stable group-IIB elements —Zn, Cd and Hg at terapascal pressures
    EPL-Europhys Lett. 126, 36001 (2019)
  186. Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Bing Wei
    High-pressure phases and pressure-induced phase transition of MoN6 and ReN6
    Phys. Lett. A 383, 2429 (2019)
  187. Zhao Liu, Da Li, Shuli Wei, Yan Liu, Fubo Tian, Defang Duan and Tian Cui
    Nitrogen-rich GaN5 and GaN6 as high energy density materials with modest synthesis condition
    Phys. Lett. A 383, 125859 (2019)
  188. Zuoliang Gan, Xueling Lei, Binpeng Hou, Min Luo, Shuying Zhong, Chuying Ouyang
    Structural and Electronic Properties of Small Stoichiometric (Li2O2)n Clusters and Relevance to Li–O2 Batteries
    J. Clust. Sci. (2019)
  189. Shengjie Lu, Lishun Wu, Baohua Yin, Feng Lin and Mingyong Chao
    Au2Si20: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si5 pentagons and reinforced by strong Au−Si interactions and aromaticity
    Mol. Phys. (2019)
  190. Lijuan Yan, Jun Liu and Jianmei Shao
    Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14
    Mol. Phys. 118, 2 (2019)
  191. Shengjie Lu
    Dynamical fluxionality, multiplicity of geometrical forms, and electronic properties of anionic, neutral, and cationic TanSi12 (n = 1–3) clusters: quantum chemical calculations
    Mol. Phys.(2019)
  192. Shengjie Lu
    Bi3Ge12: a aromatic molecular sandwich-shaped structure with short B−B single bonds coordinated by a Ge12 hexagonal prism and reinforced by σ + π double delocalised bonding patterns
    Mol. Phys. (2019)
  193. Tingting Bai, Gangtai Zhang, Yaru Zhao, Lei Chen, Baoxia Mu, Yuefeng Han
    First-principles prediction of crystal structure and physical properties of ScB3
    Mol. Phys. (2019)
  194. Shengjie Lu, Lishun Wu, Baohua Yin, Feng Lin and Mingyong Chao
    Quantum chemical calculation studies of PdnSi12 (n = 1–3) clusters: effects of doping Pd atoms on the structural and electronic properties
    Mol. Phys. (2019)
  195. Yao-Chun Fu, Dong Die, Lin Chen, Bing Zhu and Hua-Lin
    The structural, electronic and magnetic properties of Ag4M and Ag4MCO (M = Sc–Zn) clusters
    Mol. Phys. (2019)
  196. Jiani Lin, Zuoqin Zhu, Qiwen Jiang, Shitai Guo, Jianfu Li, Hongyang Zhu and Xiaoli Wang
    Stable zigzag and tripodal all-nitrogen anion N44− in BeN2
    AIP Advances 9, 055116 (2019)
  197. Xinchun Zhou and Baobing Zheng
    Crystal Structure and Mechanical Properties of ThBC2
    Crystals 9, 389 (2019)
  198. Sheng-Jie Lu
    Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations
    Theor. Chem. Acc. 138, 48 (2019)
  199. Shengjie Lu, Lishun Wu, Feng Lin
    Structural, bonding, and superhalogen properties of Au4X4−/0 (X = F, Cl, Br, and I) clusters
    Theor. Chem. Acc. 138, 51 (2019)
  200. Yiming Wen, Shuaikang Zhang, Cuie Hu and Yan Cheng
    Ab initio investigation of cationic water cluster (H2O)13 + via particle swarm optimization algorithm
    Theor. Chem. Acc. 138, 83 (2019)
  201. Lanting Shi, Zhaoqi Wang, Cuie Hu, Yan Cheng, Jun Zhu and Guangfu Ji
    Possible lower energy isomer of carbon clusters Cn (n = 11, 12) via particle swarm optimization algorithm: Ab initio investigation
    Chem. Phys. Lett. 721, 74 (2019)
  202. XiFu, JiyuanGuo, LimingLi, Tianao Dai
    Structural and electronic properties of predicting two-dimensional BC2P and BC3P3 monolayers by the global optimization method
    Chem. Phys. Lett. 726. 69 (2019)
  203. Lijuan Yan, Jianmei Shao, Liren Liu and Chunlei Chen
    Seventeen-coordinate binary metal superatoms: M@Li17
    Chem. Phys. Lett. 733, 136693 (2019)
  204. Aiqin Hao, Haibo Xue and Jianfeng Jia
    Geometries, stabilities, and magnetic properties of Co2Bn (n = 1–10) clusters
    J. Mol. Model. 25, 27 (2019)
  205. Zhuozhe Li, Mei Wen adn Anyong Li
    RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability
    J. Mol. Model. 25, 349 (2019)
  206. Jintong Guan, Lingyan Zhang, Kaiming Deng, Yongping Du and Erjun Kan
    Computational Dissection of 2D SiC7 Monolayer: A Direct Band Gap Semiconductor and High Power Conversion Efficiency
    Adv. Theory. Simul. 1900058 (2019)
  207. Pengyue Gao, Guangtao Liu, FengPeng, G.Vaitheeswaran, Xiaoli Wang, Zhijian Wu and Jian Lv
    Pressure-induced formation of bulk Ge-Sn compounds with high concentration of Sn
    Solid State Commu. 293, 48 (2019)
  208. Penglin Sun, Chaoyu He, Chunxiao Zhang, Huaping Xiao and Jianxin Zhong
    First-principles prediction of three new graphitic C3N4 allotropes with potentials for application in sun-light-driven water splitting
    Physica B 562, 131 (2019)
  209. Yiming Wen, Zhaoqi Wang, Cuie Hu, Xiangrong Chen, Qifeng Chen
    Possible low-energy isomers of OHn(H2O)4 (n = 0, ±1) clusters via the particle swarm optimization algorithm: An ab initio study
    Comput. Theor. Chem. 1155, 20 (2019)
  210. Jianfeng Wang, Wenshu Hao, Lijuan Ma and Haishun Wu
    The structures, stabilities and electronic properties of PdnB (n = 1-10) clusters
    Comput. Theor. Chem. 1164, 112554 (2019)
  211. Yan Qian, Erjun Kan, Kaiming Deng and Haiping Wu
    Substrate-induced half-metallic property in epitaxial silicene
    EPL-Europhus. Lett. 126 (2019)
  212. Xilong Dou, Xiaoyu Kuang, Xinxin Xia and Meng Ju
    Exploration of the structural and optical properties of a red-emitting phosphor K2TiF6:Mn4+
    Chin. Phys. B 28, 017107 (2019)
  213. Nianrui Qu, Hongchao Wang, Qing Li, Yiding Li, Zhiping Li, Huiyang Gou and Faming Gao
    Surperhard Monoclinic BC6N Allotropes: First-principles Calculations
    Chin. Phys. B 28, 096201 (2019)
  214. Yonghong Tian, Weiguo Sun, Bole Chen, Yuanyuan Jin and Cheng Lu
    Cluster structure prediction via CALYPSO method
    Chin. Phys. B (2019)
  215. Wenwen Cui and Yinwei Li
    The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors
    Chin. Phys. B (2019)
  216. Cheng Tang, Gurpreet Kour and Aijun Du
    Recent Progress on the Prediction of Two-Dimensional Materials using CALYPSO
    Chin. Phys. B (2019)
  217. Shuangshuang Zhang, Julong He, Zhisheng Zhao, Dongli Yu and Yongjun Tian
    Discovery of superhard materials via CALYPSO methodology
    Chin. Phys. B (2019)
  218. Jianyan Lin, Xin Du and Guochun Yang
    Pressure-induced New Chemistry
    Chin. Phys. B 28, 106106 (2019)
  219. Andreas Hermann
    Geoscience material structures prediction via CALYPSO methodology (SPECIAL TOPIC: CALYPSO structure prediction methodology and its applications to materials discovery)
    Chin. Phys. B (2019)
  220. Biao Wan, Jingwu Zhang, Lailei Wu and Huiyang Gou
    High Pressure Electrides: from Design to Synthesis
    Chin. Phys. B 28, 106201 (2019)
  221. Lewis J. Conway and Andreas Hermann
    High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond
    Geosciences 2019, 9, 227 (2019)
  222. Qiang Li, Junling Hou
    First principles study on the structural, electronic and phonon properties of monolayer B2Si
    Chinese J. Phys. 59, 21 (2019)
  223. Nianrui Qu, Hongchao Wang, Qing Li, Zhiping Li, Faming Gao
    An Orthorhombic Phase of Superhard o-BC4N
    Chinese J. Phys. 36, 036201 (2019)
  224. H.Y.Wang, P.Yan, L.Xu and D.W.Zhou
    Crystal structure prediction of ReN at high pressure: a new incompressible phase
    Phase Transit. 92, 595 (2019)
  225. H. Y. Wang, P. Yan, L. Xu, D. W. Zhou and D. Li
    Crystal structure prediction of ReN2 under high pressure
    Indian J. Phys. (2019)
  226. Jia-Xing Han, Han Zhang and Guo-Hua Zhong
    Metallization and superconductivity in potassium-doped methane
    Int. J. Mod. Phys. C 30, 1750222 (2019)
  227. Xiaochong Liang, Xiaojiang Long, Lin Zhang and Jun Zhu
    Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters
    Int. J. Mod. Phys. B 31, 1750222 (2019)
  228. John S.Tse
    First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions
    Engineering 5, 421 (2019)
  229. Dongmei Zhang, Lijun Li, Bo Hou, Zhiming Li, Chaofan Sun, Lei Feng
    The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl
    Adv. Mat. 8, 56 (2019)
  230. Ruike Yang, Bao Chai, Qun Wei, Minhua Xue and Ye Zhou
    First-principles study on the structural, elastic and electronic properties of the four Si3Sb4 compounds
    Mod. Phys. Lett. B 33, 5 (2019)
  231. Junru Kou, Aihua Cao, Songli Liu, Lihua Gan
    o-C8 Carbon: a New Allotrope of Superhard Carbon
    Chinese J. Chem. Phys. 32, 3 (2019)
  232. Dong Die, Xu-Ying Shen, Chong-Yao Song and Quan Du
    The puzzling optical-absorption and photoelectron spectra of neutral and anionic Ag8 clusters
    Spectrochim Acta A 206, 535 (2019)

2018

  1. Yinwei Li, Xiaolei Feng, Hanyu Liu, Jian Hao, Simon A.T. Redfern, Weiwei Lei, Dan Liu and Yanming Ma
    Route to high-energy density polymeric nitrogen t-N via He−N compounds
    Nature Commun. 9, 722 (2018)
  2. Zhen Liu, Jorge Botana, Andreas Hermann, Steven Valdez, Eva Zurek, Dadong Yan, Haiqing Lin, and Maosheng Miao
    Reactivity of He with ionic compounds under high pressure
    Nature Commun. 9, 951 (2018)
  3. Jurong Zhang, Jian Lv, Hefei Li, Xiaolei Feng, Cheng Lu, Simon A. T. Redfern, Hanyu Liu, Changfeng Chen, and Yanming Ma
    Rare Helium-Bearing Compound FeO2 He Stabilized at Deep-Earth Conditions
    Phys. Rev. Lett. 121, 255703 (2018)
  4. Zhenhua Chi, Xuliang Chen, Fei Yen, Feng Peng, Yonghui Zhou, Jinlong Zhu, Yijin Zhang, Xiaodi Liu, Chuanlong Lin, Shengqi Chu, Yanchun Li, Jinggeng Zhao, Tomoko Kagayama, Yanming Ma, and Zhaorong Yang
    Superconductivity in Pristine 2Ha-MoS2 at Ultrahigh Pressure
    Phys. Rev. Lett. 120, 037002 (2018)
  5. Jian Gou, Bingyu Xia, Hang Li, Xuguang Wang, Longjuan Kong, Peng Cheng, Hui Li, Weifeng Zhang, Tian Qian, Hong Ding, Yong Xu, Wenhui Duan, Kehui Wu and Lan Chen
    Binary Two-Dimensional Honeycomb Lattice with Strong Spin-Orbit Coupling and Electron-Hole Asymmetry
    Phys. Rev. Lett. 121, 126801 (2018)
  6. Tong Yu, Ziyuan Zhao, Lulu Liu, Shoutao Zhang, Haiyang Xu, and Guochun Yang
    TiC3 Monolayer with High Specific Capacity for Sodium-Ion Batteries
    J. Am. Chem. Soc. 140, 5962 (2018)
  7. Jianyan Lin, Shoutao Zhang, Wei Guan, Guochun Yang, and Yanming Ma
    Gold with +4 and +6 Oxidation States in AuF4 and AuF6
    J. Am. Chem. Soc. 140, 9545 (2018)
  8. BingHua Lei, Zhihua Yang, Hongwei Yu, Chao Cao, Zhi Li, Cong Hu, Kenneth R. Poeppelmeier, and Shilie Pan
    Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials
    J. Am. Chem. Soc. 140, 10726 (2018)
  9. Chengxi Huang, Junsheng Feng, Fang Wu, Dildar Ahmed, Bing Huang, Hongjun Xiang, Kaiming Deng, and Erjun Kan
    Towards Intrinsic Room-temperature Ferromagnetism in Two-dimensional Semiconductors
    J. Am. Chem. Soc. 140, 11519 (2018)
  10. Hu Tang, Biao Wan, Bo Gao, Yoshinori Muraba, Qin Qin, Bingmin Yan, Peng Chen, Qingyang Hu, Dongzhou Zhang, Lailei Wu, Mingzhi Wang, Hong Xiao, Huiyang Gou
    Metal‐to‐Semiconductor Transition and Electronic Dimensionality Reduction of Ca2N Electride under Pressure
    Adv. Sci. 1800666 (2018)
  11. Xue Dong, Said Jalife, Alejandro Vásquez‐Espinal, Estefanía Ravell, Sudip Pan, José Luis Cabellos Wei yan Liang, Zhong‐hua Cui and Gabriel Merino
    Li2B12 and Li3B12: Prediction of the Smallest Tubular and Cage‐like Boron Structures
    Angew. Chem. Int. Edit. 57, 4627 (2018)
  12. Jian Lv, Meiling Xu, Shiru Lin, Xuecheng Shao, Xinyu Zhang, Yanhui Liu, Yanchao Wang, Zhongfang Chen, Yanming Ma
    Direct-Gap Semiconducting Tri-layer Silicene With 29% Photovoltaic Efficiency
    Nano Energy 51, 489 (2018)
  13. Xiaolei Feng, Siyu Lu, Chris J.Pickard, Hanyu Liu, Simon A.T.Redfern, Yanming Ma
    Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure
    Commun. Chem. 1, 85 (2018)
  14. Shichang Li, Xiaoqiu Ye, Tao Liu, Tao Gao, Shenggui Ma and Bingyun Ao
    New insight into the structure of PuGaO3 from ab initio particle-swarm optimization methodology
    J. Mater. Chem. A. 6, 22798 (2018)
  15. Yichun Wang, Xin Zhang, Peixun Xiong, Fuxing Yin, Yunhua Xu, Biao Wan, Qingzhou Wang, Gongkai Wang, Puguang Ji and Huiyang Gou
    Insight into the intercalation mechanism of WSe2 onions toward metal ion capacitors: sodium rivals lithium
    J. Mater. Chem. A. 6, 21605 (2018)
  16. Yu Zhao, Xiaoyin Li, Junyi Liu, Cunzhi Zhang, and Qian Wang
    A New Anisotropic Dirac Cone Material: A B2S Honeycomb Monolayer
    J. Phys. Chem. Lett. 9, 1815 (2018)
  17. Cheng Lu, and Changfeng Chen
    High-Pressure Evolution of Crystal Bonding Structures and Properties of FeOOH
    J. Phys. Chem. Lett. 9, 2181 (2018)
  18. ShengYi Xie, Luhong Wang, Fuyang Liu, XianBin Li, Ligang Bai, Vitali B. Prakapenka, Zhonghou Cai, Ho-kwang Mao, Shengbai Zhang, and Haozhe Liu
    Correlated High-Pressure Phase Sequence of VO2 under Strong Compression
    J. Phys. Chem. Lett. 9, 2388 (2018)
  19. Qisheng Wu, Yehui Zhang, Qionghua Zhou, Jinlan Wang, and XiaoCheng Zeng
    Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity
    J. Phys. Chem. Lett. 9, 4260 (2018)
  20. Guangtao Liu, Zhenhai Yu, Hanyu Liu, Simon A. T. Redfern, Xiaolei Feng, Xin Li, Ye Yuan, Ke Yang, Naohisa Hirao, Saori Imada Kawaguchi, Xiaodong Li○, Lin Wang, and Yanming Ma
    Unexpected Semimetallic BiS2 at High Pressure and High Temperature
    J. Phys. Chem. Lett. 9, 5785 (2018)
  21. Lailei Wu, Ruifeng Tian, Biao Wan, Hanyu Liu, Ning Gong, Peng Chen, Tongde Shen, Yansun Yao, Huiyang Gou, and Faming Gao
    Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species
    Chem. Mater. 30, 8476 (2018)
  22. Guoying Gao, Xiaowei Liang, N. W. Ashcroft, and Roald Hoffmann
    Potential Semiconducting and Superconducting Metastable Si3C Structures under Pressure
    Chem. Mater. 30, 421 (2018)
  23. Jiangang He, S. Shahab Naghavi, Vinay I. Hegde, Maximilian Amsler, and Chris Wolverton
    Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule
    Chem. Mater. 30, 4978 (2018)
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    Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
    Materials 11, 552 (2018)
  134. Meiye Jia, Johan van der Tol, Yejun Li, Valeriy Chernyy, Joost M Bakker, Le Nhan Pham, Minh Tho Nguyen and Ewald Janssens
    Structures and magnetic properties of small Con+ and Con−1Cr+ (n = 3–5) clusters
    J. Phys-Condens. Mat. 30, 474002 (2018)
  135. Panlong Kong, Jingjing Wang, Yuanyuan Jin, Chuanzhao Zhang, Cheng Lu, Yonghong Tian and Haihua Chen
    Exploration of high-pressure structural transition and electronic properties of BaFe2S3
    J. Phys-Condens. Mat. (2018)
  136. Lingbiao Meng, Yingjuan Zhang, Jicheng Zhang, and Weidong Wu
    Completely flat two-dimensional Zn3O2 monolayer with triangle and pentangle coordinated networks
    J. Phys-Condens. Mat. 30, 095301 (2018)
  137. Lingyu Liu, Meng Hu, Yilong Pan, Mei Xiong, Chao Liu, Yang Zhang, Kun Luo, Zhisheng Zhao, Guoying Gao, Dongli Yu, and Julong He
    Mechanically ductile 3D sp–sp2 microporous carbon
    J. Mater. Sci. 53, 4316 (2018)
  138. Shiru Lin, Yanchao Wang, Zhongfang Chen
    Two-dimensional aluminum monoxide nanosheets: A computational study
    Front. Phys. 13, 138109 (2018)
  139. Qun Wei, Quan Zhang, MeiGuang Zhang, HaiYan Yan, LiXin Guo, Bing Wei
    A novel hybrid sp-sp2 metallic carbon allotrope
    Front. Phys. 13, 136105 (2018)
  140. Jian Lv, Xin Yang, Dan Xu, YuXin Huang, HongBo Wang, and Hui Wang
    High-pressure polymorphs of LiPN2: A first-principles study
    Front. Phys. 13, 136104 (2018)
  141. DongDong Pang, XueQian Huang, HanYu Xuea, Can Zhang, ZhenLong Lv, ManYi Duan
    Properties of a predicted tetragonal carbon allotrope: First principles study
    Diam. Relat. Mater. 82, 50 (2018)
  142. Yan Huang, Ziyu Hu, Kaiyue Li, Xiaohong Shao
    First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3
    Comp. Mater. Sci. 143, 403 (2018)
  143. Xueyan Zhu, DeYe Lin, Jun Fang, XingYu Gao, YaFan Zhao, HaiFeng Song
    Structure and thermodynamic properties of zirconium hydrides by structure search method and first principles calculations
    Comp. Mater. Sci. 150, 77 (2018)
  144. Shihui Guo, Jiemin Wang, He Du, Cheng Lu, Chuanzhao Zhang, Zhiwen Lu
    Structural and electronic properties of MnSi under high pressure:A first-principles calculation
    Comp. Mater. Sci. 142, 285 (2018)
  145. Yufei Gao, Yingju Wu, Quan Huang, Mengdong Ma, Yilong Pan, Mei Xiong, Zihe Li, Zhisheng Zhao, Julong He, Dongli Yu
    First principles studies of superhard BC6N phases with unexpected 1D metallicity
    Comp. Mater. Sci. 148, 157 (2018)
  146. Junling Xue, Yongliang Guo, Changdong Liu, Xinjun Sun, Wujie Qiu, Shoutian Sun, Xuezhi Ke
    Structural phase transitions and superconductivity of YC2 from first-principles calculations
    Comp. Mater. Sci. 159, 120 (2018)
  147. Dan Xu, Bingtan Li, Toshiaki Iitaka, Qiliang Cui, Hongbo Wang, Hui Wang
    Exotic high-pressure behavior of double nitride CuPN2
    Comp. Mater. Sci. 152, 217 (2018)
  148. Yantao Wang, Erjun Zhao, Judong Zhao, Lei Fu, Chun Ying, Lin Lin
    Prediction of novel ground state and high pressure phases for W2N3: Firstprinciples
    Comp. Mater. Sci. 156, 215 (2018)
  149. Sogol Lotfi, Jakoah Brgoch
    Predicting pressure-stabilized alkali metal iridides: A−Ir (A = Rb, Cs)
    Comp. Mater. Sci. 158, 124 (2018)
  150. Xin Zhong, Miao Zhang, Lili Yang, Xin Qu, Lihua Yang, Jinghai Yang, Hanyu Liu
    Novel high-pressure structure and superconductivity of titanium trisulfide
    Comp. Mater. Sci. 158, 192 (2018)
  151. Lingjuan Hao, Xiaochuan Li, Yang Zhang, Kun Luo, Yufei Gao, Feifei Ling, Yingju Wu, Zhisheng Zhao, Dongli Yu
    Prediction of Li2B novel phases and superconductivity under varying pressures
    Comp. Mater. Sci. 158, 255 (2018)
  152. Peifang Li, Tingting Mei, Zhiwen Lu, Lian Xiang, Xin Zhang, Xindi Du, Jingjing Wang, Haihua Chen
    New high pressure phase of yttrium metal under ultrahigh pressure
    Comp. Mater. Sci. 159, 428 (2018)
  153. Chun Ying, Tianhui Liu, Lin Lin, Erjun Zhao, Qingyu Hou
    New predicted ground state and high pressure phases of TcB3 and TcB4: First-principles
    Comp. Mater. Sci. 144, 154 (2018)
  154. Wenjing Li, Mingchun Lu, Lulu Chen, Xuedi Xu, Lili Gao, Jia Li, Xiaoming Zhou, Wenyan Liu, Xin Zhang, Miao Zhang
    Crystal structures of CsSi6 at high pressures
    Comp. Mater. Sci. 150, 144 (2018)
  155. Chao Liu, Mingwei Chen, Yi Yang, Jian Li, Cancan Shao, Penghui Li, Lingyu Liu, Julong He, Tongxiang Liang
    Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2
    Comp. Mater. Sci. 150, 259 (2018)
  156. XiFu, YueE Xie, YuanPing Chen
    Predicting two-dimensional carbon phosphide compouds: C2P4 by the global optimization method
    Comp. Mater. Sci. 144, 70 (2018)
  157. Miaomiao Ma, Liren Liu, Hengjiang Zhu, Junzhe Lu and Guiping Tan
    Structural evolution and properties of small-size thiol-protected gold nanoclusters
    Mol. Phys. 14, 1804 (2018)
  158. Ai-Qin Hao, Bi-Zhi Xu and Jianfeng Jia
    An insight into the structures, stabilities and magnetic properties of Fe2Bn (n= 1–10) clusters
    Mater. Chem. Phys. 205, 1 (2018)
  159. Mohanad M.E.Ali, Jiao Chen, Ismail Harran, Bai Sun, Xinyong Cai, Hongyan Wang, Li Tao, Yuanzheng Chen
    The pressure-induced chemical structures and properties trend for compressed iron-boride compounds
    J. Phys. Chem. Solids. 127, 238 (2018)
  160. Yongliang Guo, Juncai Chen, Changying Wang, Zhaoyong Jiao, Xuezhi Ke, Ping Hua
    First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure
    J. Nucl. Mater. 508, 147 (2018)
  161. Da Li, Yan liu, Fubo Tian, Shuli Wei, Zhao Liu, Defang Duan, Bingbing Liu, Tian Cui
    Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation
    Front. Phys. 13, 137107 (2018)
  162. ZhaoQi Wang, HaiYan Wang, ZhaoYi Zeng, Cheng Yan
    Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H2O) 12+ via particle swarm optimization method
    Struct. Chem. (2018)
  163. Shuang Zheng, Shoutao Zhang, Yu Sun, Jing Zhang, Jianyan Lin, Guochun Yang, and Aitor Bergara
    Structural and Superconducting Properties of Tungsten Hydrides Under High Pressure
    Front. Phys. 6, 101 (2018)
  164. Haiyan Yan, Meiguang Zhang, Qun Wei, Yun Zhang
    A new orthorhombic ground-state phase and mechanical strengths of ternary B2CO compound
    Chem. Phys. Lett. 701, 86 (2018)
  165. Xinjun Sun, Changdong Liu, Yongliang Guo, Deyan Sun, Xuezhi Ke
    First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure
    Phys. Lett. A 382, 656 (2018)
  166. Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Yingjiao Zhou, Ronghui Yao
    A new superhard carbon allotrope: Orthorhombic C20
    Phys. Lett. A 382, 1685 (2018)
  167. Xiaohui Wang, Menglei Li, Fawei Zheng, Ping Zhang
    Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase
    Phys. Lett. A 382, 2959 (2018)
  168. Wenjing Li, Mingchun Lu, Eva Zurek, Xuedi Xu, Lulu Chen, Miao Zhang, Lili Gao, Xin Zhong, Jia Li, Xiaoming Zhou, Wenyuan Liu
    Crystal structures of silicon-rich lithium silicides at high pressure
    Phys. Lett. A (2018)
  169. Chenggang Li, Jinhai Gao, Jie Zhang, Wanting Song, Shuiqing Liu, Sizhuo Gao, Baozeng Ren, and Yanfei Hu
    Structures, stabilities and electronic properties of boron-doped silicon clusters B3Sin (n=1–17) and their anions
    Mol. Phys. (2018)
  170. Lanhui Huang, Yaru Zhao, Gangtai Zhang, Meiguang Zhang, Peiying Li, and Yanfei Hu
    Prediction of HfB3 from first-principles calculations: crystal structures, stabilities, electronic properties and hardnesses
    Mol. Phys. (2018)
  171. Li Yunsheng, Gong Xu, Zhang Peihuan, Shao Xiaohong
    Structural, electronic and optical properties of RbSnCl3: A first-principles calculation
    Chem. Phys. Lett. 716, 76 (2018)
  172. ShengJie Lu
    Probing the structural evolution and bonding properties of PtnC2−/0 (n = 1–7) clusters by density functional calculations
    Chem. Phys. Lett. 699, 218 (2018)
  173. ShengJie Lu
    Probing the geometric structures and electronic properties of anionic and neutral Pt3C2 clusters by density functional calculations
    Chem. Phys. Lett. 694, 70 (2018)
  174. ShengJie Lu
    Structures and bonding properties of PdnC2−/0 (n = 1–7) clusters
    Chem. Phys. Lett. 705, 65 (2018)
  175. ShengJie Lu, LiShun Wu, Feng Lin
    Probing the geometric structures and bonding properties in Nb2Si20−/0 clusters by density functional theory calculations
    Chem. Phys. Lett. 709, 60 (2018)
  176. ShengJie Lu, Li-Shun Wu, and FengLin
    Probing the structures and properties of Ti2Si20−/0 clusters by density functional theory calculations
    Chem. Phys. Lett. 707, 108 (2018)
  177. ShengJie Lu
    Exploring the structural evolution and electronic properties of medium-sized Nb2Sin−/0 (n = 13–20) clusters by density functional theory calculations
    Chem. Phys. Lett. 713, 58 (2018)
  178. Haiyan Yan, Meiguang Zhang, Yun Zhang, and Qun Wei
    Pressure-induced structural phase transformation of yttrium diborocarbide at high pressure
    EPL-Europhus. Lett. 122, 36004 (2018)
  179. Yan Qian, Zhengwei Du, Renzhu Zhu, Haiping Wu, Erjun Kan, and Kaiming Deng
    Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors
    EPL-Europhus. Lett. 122, 47002 (2018)
  180. ShiruLin, Jinxing Gu, Haijun Zhang, Yu Wang and Zhongfang Chen
    Porous hexagonal boron oxide monolayer with robust wide band gap: A computational study
    FlatChem 9, 27 (2018)
  181. Aihua Cao, Wenjuan Zhao, Qiongyu Zhou, Songli Liu and Lihua Gan
    A superhard allotrope of carbon: Ibam-C and its BN phase
    Chem. Phy. Lett. 714, 16 (2018)
  182. Tie Ye, Changgeng Luo, Bo Xu, Shuai Zhang, Haizhen Song, Genquan Li
    Probing the geometries and electronic properties of charged Zr2Sinq (n = 1–12, q = ±1) clusters
    Struct. Chem. 29, 139 (2018)
  183. WenQi Chen, Min Fu, HaiYan Wang, ZhaoYi Zeng, BaiRu Yu
    Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster
    AIP J. Chem. Phys. (2018)
  184. Lingyu Liu, Meng Hu, Chao Liu, Cancan Shao, Yilong Pan, Mengdong Ma, Yingju Wu, Zhisheng Zhao, Guoying Gao, and Julong He
    3D hybrid carbon composed of multigraphene bridged by carbon chains
    AIP Adv. 8, 015019 (2018)
  185. Changpeng Chen, Bin Huang, and Jinping Wu
    186. Be3N2 monolayer: A graphene-like two-dimensional material and its derivative nanoribbons
    AIP Adv. 8, 105105 (2018)
  186. Da Li, Yan Liu, Fubo Tian, Shuli Wei, Zhao Liu, Defang Duan, Bingbing Liu, Tian Cui
    High-pressure structures of helium and carbon dioxide from first-principles calculations
    Solid State Commum. 283, 9 (2018)
  187. Sihan Wang, Haijun Li, Xiuping Sun, Ying Xu
    Novel structure of AgInS2 compound under high pressure: First principles calculations
    Solid State Commum. 284, 20 (2018)
  188. Niloofar Zarifi, and John S. Tse
    Structural Search for High Pressure CS2 and Xe–Cl Compounds
    J. Phys. Soc. Jpn. 87, 041014 (2018)
  189. YingQin Zhao, Lei Liu, Cui-E Hu, and Yan Cheng
    Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster
    Comput. Theor. Chem. 1141, 1 (2018)
  190. ShengJie Lu, LiShun Wu, and Feng Lin
    Probing the geometric structures and bonding mechanisms of Cu-I hybrid clusters: Cu4I4−/0
    Comput. Theor. Chem. 1139, 102 (2018)
  191. Guangtao Liu, and Hanyu Liu
    First principles study of LiAlO2: new dense monoclinic phase under high pressure
    J. Phys.: Condens. Matter 30, 115401 (2018)
  192. ChengGang Li, JinCheng Zhou, YanFei Hu, BaoZeng Ren, JunTao Bai, XianKe Hu, and Wen Yang
    Computational Studies on the ScnNm (n + m=10) Clusters: Structure, Electronic and Vibrational Properties
    J. Clust. Sci. 29, 459 (2018)
  193. Zhao Yang, Dan Han, Guohong Chen, and Shiyou Chen
    Structural and electronic properties of the V-V compounds isoelectronic to GaN and isostructural to gray arsenic
    Mater. Res. Express 5, 035904 (2018)
  194. HanYu Xue, Can Zhang, DongDong Pang, XueQian Huang, ZhenLong Lv, and ManYi Duan
    Studying the properties of a predicted tetragonal silicon by first principles
    Mater. Res. Express 5, 035910 (2018)
  195. HaiYan Wang, XiaoFeng Li, Lei Xu, XuSheng Li, and QianKu Hu
    Phase Transition and Physical Properties of InS
    Commun. Theor. Phys. 5, 035904 (2018)
  196. Dawei Zhou, Yangbing Zheng, Chunying Pu, Zhuo Wang, Xin Tang
    Computational Prediction to Two-Dimensional SnAs
    Chin. Phys. Lett. 35, 107101 (2018)
  197. Guo Zhang, YuXin Zhao, Jun Zhu, YanJun Hao, Lin Zhang
    Structural, elastic, electronic and thermodynamic properties of ZrB2 under high-pressure: First-principle study
    Int. J. Mod. Phys. B 32, 1850199 (2018)
  198. Xi Fu, Jiyuan Guo, and Liming Li
    Computational prediction of two-dimensional monolayer B6C2P2 by the global optimization method
    Mod. Phys. Lett. B 32, 1850370 (2018)
  199. Rui Shi, Dong Wang, LiHua Gan
    A Potential Superhard Material m-BCN
    J. Superhard Mater. 40, 164 (2018)
  200. Xiangpo Du, Ziwei Wang, Hongbo Wang, Toshiaki Iitaka, Yuanming Pan, Hui Wang, and John S Tse
    Structures and Stability of Iron Halides at the Earth’s mantle and core pressures: Implications for the missing halogen paradox
    ACS Earth Space Chem. 2, 711 (2018)
  201. Haijun Zhang, Yunlong Liao, Guang Yang, and Xiaomeng Zhou
    Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC3 monolayer: A Promising Candidate for Metal-free Photocatalysts
    ACS Omega 3, 10517 (2018)

2017

  1. Feng Peng, Ying Sun, Chris J. Pickard, Richard J. Needs, Qiang Wu, and Yanming Ma
    Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity
    Phys. Rev. Lett. 119, 107001 (2017)
  2. Zhili Zhu, Xiaolin Cai, Seho Yi, Jinglei Chen, Yawei Dai, Chunyao Niu, Zhengxiao Guo, Maohai Xie, Feng Liu, Jun-Hyung Cho, Yu Jia, and Zhenyu Zhang
    Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study
    Phys. Rev. Lett. 119, 106101 (2017)
  3. Xuelong Wang, Ruijuan Xiao, Hong Li, and Liquan Chen
    Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles
    Phys. Rev. Lett. 118, 195901 (2017)
  4. Xigui Yang, Mingguang Yao, Xiangying Wu, Shijie Liu, Shuanglong Chen, Ke Yang, Ran Liu, Tian Cui, Bertil Sundqvist, and Bingbing Liu
    Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods
    Phys. Rev. Lett. 118, 245701 (2017)
  5. Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, and Russell J. Hemley
    Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure
    Proc. Natl. Acad. Sci. USA 114, 6990 (2017)
  6. Victor Naden Robinson, Yanchao Wang, Yanming Ma, and Andreas Hermanna
    Stabilization of ammonia-rich hydrate inside icy planets
    Proc. Natl. Acad. Sci. USA 114, 9003 (2017)
  7. Yunwei Zhang, Weikang Wu, Yanchao Wang, Shengyuan A. Yang, and Yanming Ma
    Pressure-Stabilized Semiconducting Electrides in Alkaline-Earth Metal Subnitrides
    J. Am. Chem. Soc. 139, 13798 (2017)
  8. Martin Rahm, Roald Hoffmann, and N. W. Ashcroft
    Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
    J. Am. Chem. Soc. 139, 8740 (2017)
  9. Zhibin Gao, Xiao Dong, Nianbei Li, and Jie Ren
    Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
    Nano Lett. 17, 772 (2017)
  10. Jie Liu, Tianshan Zhao, Shunhong Zhang, and Qian Wang
    A New Metallic Carbon Allotrope with High Stability and Potential for Lithium Ion Battery Anode Material
    Nano Energy 38, 263 (2017)
  11. Qisheng Wu, Wenwu Xu, Bingyan Qu, Liang Ma, Xianghong Niu, Jinlan Wang, and XiaoCheng Zeng
    Au6S2 Monolayer Sheets: Metallic and Semiconducting Polymorphs
    Mater. Horiz. 4, 1085 (2017)
  12. Cunzhi Zhang, Junyi Liu, Haoming Shen, Xin-Zheng Li, and Qiang Sun
    Identifying the Ground State Geometry of a MoN2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity
    Chem. Mater. 29, 8588 (2017)
  13. Ruiqi Zhang, Zhenyu Li, and Jinlong Yang
    Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering
    J. Phys. Chem. Lett. 8, 4347 (2017)
  14. Yunwei Zhang, Hui Wang, Yanchao Wang, Lijun Zhang, and Yanming Ma
    Computer-Assisted Inverse Design of Inorganic Electrides
    Phys. Rev. X 7, 011017 (2017)
  15. Tong Yu, Fei Li, Chunyu Liu, Shoutao Zhang, Haiyang Xu and Guochun Yang
    Understanding the role of lithium sulfide clusters in lithium–sulfur batteries
    J. Mater. Chem. A 5, 9293 (2017)
  16. Fazel Shojaei, Jae Ryang Hahn, and Hong Seok Kang
    Electronic structure and photocatalytic band offset of few-layer GeP2
    J. Mater. Chem. A 5, 22146 (2017)
  17. Tong Yu, Shoutao Zhang, Fei Li, Ziyuan Zhao, Lulu Liu, Haiyang Xu, and Guochun Yang
    Stable and metallic two-dimensional TaC2 as an anode material for lithium-ion battery
    J. Mater. Chem. A 5, 18698 (2017)
  18. Shuo Wang, Junyi Liu, and Qiang Sun
    New allotropes of Li2MnO3 as cathode materials with better cycling performance predicted in high pressure synthesis
    J. Mater. Chem. A 5, 16936 (2017)
  19. Dashuai Wang, Yu Gao, Yanhui Liu, Yury Gogotsi, Xing Meng, Gang Chen and Yingjin Wei
    Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations
    J. Mater. Chem. A 5, 24720 (2017)
  20. Zhi-Hao Cui, Elisa Jimenez-Izal, and Anastassia N. Alexandrova
    Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity
    J. Phys. Chem. Lett. 8, 1124 (2017)
  21. Xiaoyin Li, Qian Wang, and Puru Jena
    ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries
    J. Phys. Chem. Lett. 8, 3234 (2017)
  22. Chunsheng Liu, Haohao Zhu, Xiaojuan Ye, and Xiaohong Yan
    Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons
    Nanoscale 9, 5854 (2017)
  23. Bing Wang, Shijun Yuan, Yunhai Li, Li Shi, and Jinlan Wang
    A New Dirac Cone Material: A Graphene-like Be3C2 Monolayer
    Nanoscale 9, 5577 (2017)
  24. Xin Qu, Jinghai Yang, Yanchao Wang, Jian Lv, Zhongfang Chen, and Yanming Ma
    A two-dimensional TiB4 monolayer exhibits planar octacoordinate Ti
    Nanoscale 9, 17983 (2017)
  25. Meiling Xu, Sen Shao, Bo Gao, Jian Lv, Quan Li, Yanchao Wang, Hui Wang, Lijun Zhang, and Yanming Ma
    Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO2(011) Surface
    Acs Appl. Mater. Inter. 9, 7891 (2017)
  26. Chuan-Zhao Zhang, Guoliang Sun, Jingjing Wang, Cheng Lu, Yuan-Yuan Jin, Xiaoyu Kuang, and Andreas Hermann
    Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride
    Acs Appl. Mater. Inter. 9, 26169 (2017)
  27. haidi wang, Xingxing Li, Jiuyu Sun, Zhao Liu and Jinlong Yang
    BP5 Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method
    2D Mater. 4, 4 (2017)
  28. Xiangying Wu, Xuhan Shi, Mingguang Yao, Shijie Liu, Xigui Yang, Luyao Zhu, Tian Cui, and Bingbing Liu
    Superhard three-dimensional carbon with metallic conductivity
    Carbon 123, 311 (2017)
  29. Shoutao Zhang, Ziyuan Zhao, Lulu Liu, and Guochun Yang
    Pressure-induced stable BeN4 as a high-energy density material
    J. Power Sources 365, 115 (2017)
  30. Yun Zhang, Jingman Pang, Meiguang Zhang, Xiao Gu,and Li Huang
    Two-Dimensional Co2S2 monolayer with robust ferromagnetism
    Sci. Rep. 7, 15993 (2017)
  31. Yingxiang Cai, Yuqing Guo, Bo Jiang,and Yanan Lv
    Encapsulation of cathode in lithium-sulfur batteries with a novel two-dimensional carbon allotrope: DHP-graphene
    Sci. Rep. 7, 14948 (2017)
  32. Liping Ding, Peng Shao, Cheng Lu, Fanghui Zhang, and Liya Wang
    Iron-based magnetic superhalogens with pseudohalogens as ligands: An unbiased structure search
    Sci. Rep. 7, 45149 (2017)
  33. Jingyun Zhang, Cuihong Yang, Weifeng Rao, Jian Hao, and Yinwei Li
    Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
    Sci. Rep.7, 13251 (2017)
  34. Tribhuwan Pandey, David S. Parker
    High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds
    Sci. Rep. 7, 14270 (2017)
  35. Yongliang Guo, Cun Yu, Jun Lin, Changying Wang, Cuilan Ren, Baoxing Sun, Ping Huai, Ruobing Xie, Xuezhi Ke, Zhiyuan Zhu, and Hongjie Xu
    Pressure-induced structural transformations and polymerization in ThC2
    Sci. Rep. 7, 45872 (2017)
  36. Chenggang Li, Zigang Shen, Yanfei Hu, Yanan Tang, Weiguang Chen, and Baozeng Ren
    Insights into the structures and electronic properties of Cun+1μ and CunSμ (n= 1–12; μ= 0, ±1) clusters
    Sci. Rep. 7, 1345 (2017)
  37. HaiRu Li, XinXin Tian, XueMei Luo, Miao Yan, YueWen Mu, HaiGang Lu and SiDian Li
    Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
    Sci. Rep. 7, 5701 (2017)
  38. Shijie Liu, Bo Liu, Xuhan Shi, Jiayin Lv, Shifeng Niu, Mingguang Yao, Quanjun Li, Ran Liu, Tian Cui and Bingbing Liu
    Two-dimensional Penta-BP5 Sheets: High-stability, Strain-tunable Electronic Structure and Excellent Mechanical Properties
    Sci. Rep. 7, 2404 (2017)
  39. Chenggang Li, Jie Zhang, Wuqin Zhang, Yanan Tang, Baozeng Ren, and YanFei Hu
    First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters
    Sci. Rep. 7, 17516 (2017)
  40. Feiyang Chen, Meng Ju, G. L. Gutsev, Xiaoyu Kuang, Cheng Lu, and Yauyuen Yeung
    Structure and luminescence properties of the Nd3+ doped Bi4Ge3O12 scintillation crystal: new insights from a comprehensive study
    J. Mater. Chem. C 5, 3079 (2017)
  41. Jia-Jia Li, Yuewen Mu, Xinxin Tian, Caixia Yuan, Yan-Bo Wu, Qiang Wang, Debao Li, Zhi-Xiang Wang and Si-Dian Li
    Zigzag double-chain C–Be nanoribbon featuring planar pentacoordinate carbons and ribbon aromaticity
    J. Mater. Chem. C 5, 408 (2017)
  42. Dong Fan, Shaohua Lu, Yundong Guo, and Xiaojun Hu
    Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers
    J. Mater. Chem. C 5, 3561 (2017)
  43. Chenlong Xie, Mengdong Ma, Chao Liu, Yilong Pan, Julong He, Guoying Gao, Dongli Yu, Bo Xu, Yongjun Tian, and Zhisheng Zhao
    Superhard three-dimensional B3N4 with two-dimensional metallicity
    J. Mater. Chem. C 5, 5897 (2017)
  44. Meng Ju, Guo Liang Sun, Xiao-Yu Kuang, Cheng Lu, Yongsheng Zhu and Yau-yuen Yeung
    Theoretical investigation of the electronic structure and luminescence properties for NdxY1-xAl3(BO3)4 nonlinear laser crystal
    J. Mater. Chem. C 5, 7174 (2017)
  45. Fazel Shojaei, and Hong Seok Kang
    Partially Planar BP3 with High Electron Mobility as a Phosphorene Analog
    J. Mater. Chem. C 5, 11267 (2017)
  46. PengFei Liu , Liujiang Zhou, Sergei Tretiak, and LiMing Wu
    Two-dimensional Hexagonal M3C2 (M = Zn, Cd, Hg) Monolayer: Novel Quantum Spin Hall Insulators and Dirac Cone Materials
    J. Mater. Chem. C 5, 9181 (2017)
  47. Feng Li, Yu Wang, Hong Wu, Zhifa Liu, Urs Aeberhard and Yafei Li
    Benzene-like N6 Rings in Be2N6 Monolayer: a Stable 2D Semiconductor with High Carrier Mobility
    J. Mater. Chem. C 5, 11515 (2017)
  48. Yanchao Wang, Sheng Wang, Yunwei Zhang, Jian Lv, Yue Chen, Weitao Zheng, and Yanming Ma
    Ground-State Crystal Structure of Strontium Peroxide Predicted from First Principles
    Inorg. Chem. 56, 7545 (2017)
  49. Miao Zhang, Yanan Guo, Li Zhu, Xiaolei Feng, Simon A. T. Redfern, Jiuhua Chen, Hanyu Liu, and John S. Tse
    Crystal Structures of CaB3N3 at High Pressures
    Inorg. Chem. 56, 7449 (2017)
  50. Zhao Liu, Da Li, Shuli Wei, Wenjie Wang, Fubo Tian, Kuo Bao, Defang Duan, Hongyu Yu, Bingbing Liu, and Tian Cui
    Bonding Properties of Aluminum Nitride at High Pressure
    Inorg. Chem. 56, 7494 (2017)
  51. Xiaofeng Li, and Feng Peng
    Superconductivity of Pressure-Stabilized Vanadium Hydrides
    Inorg. Chem. 56, 13759 (2017)
  52. Li-Ping Ding, Peng Shao, Cheng Lu, Fang-Hui Zhang, Yun Liu, and Qiang Mu
    Prediction of the Iron-Based Polynuclear Magnetic Superhalogens with Pseudohalogen CN as Ligands
    Inorg. Chem. 56, 7928 (2017)
  53. Weiguo Sun, Jingjing Wang, Cheng Lu, Xinxin Xia, Xiaoyu Kuang, and Andreas Hermann
    Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster
    Inorg. Chem. 56, 1241 (2017)
  54. Yangmei Chen, Hua Y. Geng, Xiaozhen Yan, Yi Sun, Qiang Wu, and Xiangrong Chen
    Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
    Inorg. Chem. 56, 3867 (2017)
  55. Shoutao Zhang, Fei Li, Haiyang Xu, and Guochun Yang
    Pressure-Induced Stable Beryllium Peroxide
    Inorg. Chem. 56, 5233 (2017)
  56. Bole Chen, Weiguo Sun, Xiaoyu Kuang, Cheng Lu, Xinxin Xia, Hongxiao Shi, and George Maroulis
    Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12– Cluster
    Inorg. Chem. 57, 343 (2017)
  57. Ziyuan Zhao, Lulu Liu, Tong Yu, Guochun Yang, and Aitor Bergara
    Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries
    J. Phys. Chem. C 121, 21199 (2017)
  58. Chunying Pu, Dawei Zhou, Yafei Li, Hanyu Liu, Zhongfang Chen, Yanchao Wang, and Yanming Ma
    Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nanoelectronic Properties
    J. Phys. Chem. C 121, 2669 (2017)
  59. Huaiyong Zhang, Feng Xi, Zhaoyi Zeng, Xiangrong Chen, and Lingcang Cai
    First-Principles Predictions of Phase Transition and Mechanical Properties of Tungsten Diboride under Pressure
    J. Phys. Chem. C 121, 7937 (2017)
  60. Haisheng Li, Xingju Zhao, Donghui Wei, Liben Li, and Shunfang Li
    Unexpected Odd-Even Oscillation in the Enhanced Chemical Activities of the Run (n=2-14) Nanoclusters for H2O Adsorption and Splitting
    J. Phys. Chem. C 121, 7188 (2017)
  61. Hong-Xiao Shi, Weiguo Sun, Xiaoyu Kuang, Cheng Lu, Xin Xin Xia, Bole Chen, and Andreas Hermann
    62. Probing the Interactions of O2 with Small Gold Cluster AunQ (n = 2-10, Q = 0, -1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted
    J. Phys. Chem. C 121, 24886 (2017)
  62. Sheng Gong, Cunzhi Zhang, Shuo Wang, and Qian Wang
    Ground-State Structure of YN2 Monolayer Identified by Global Search
    J. Phys. Chem. C 121, 10258 (2017)
  63. Lei Zhao, Wencai Yi, Jorge Botana, Feng Long Gu, and Maosheng Miao
    Nitrophosphorene: A 2D Semiconductor with Both Large Direct Gap and Superior Mobility
    J. Phys. Chem. C 121, 28520 (2017)
  64. Sheng-Jie Lu, Hong-Guang Xu, Xi-Ling Xu and Wei-Jun Zheng
    Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sin–/0 (n = 2–12) Clusters
    J. Phys. Chem. C 121, 11851 (2017)
  65. Lulu Liu, Ziyuan Zhao, Shoutao Zhang, Tong Yu, and Guochun Yang
    Tetragonal Structure BC4 as a Superhard Material
    J. Phys. Chem. C 121, 10119 (2017)
  66. Shuli Wei, Da Li, Zhao Liu, Wenjie Wang, Fubo Tian, Kuo Bao, Defang Duan, Bingbing Liu, and Tian Cui
    A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure
    J. Phys. Chem. C 121, 9766 (2017)
  67. Meiling Xu, Sheng Wang and Hui Wang
    A reconstructed anatase (001)-1 x 4 reconstructed surface and its reactivity
    Phys. Chem. Chem. Phys. 19, 16615 (2017)
  68. Johan van der Tol, Dewei Jia, Yejun Li, Valeriy Chernyy, Joost M Bakker, M T Nguyen, Peter Lievens and Ewald Janssens
    Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculations
    Phys. Chem. Chem. Phys. 19, 19360 (2017)
  69. Peng Shao, BoLe Chen, LiPing Ding, DaoBin Luo, Cheng Lu, and XiaoYu Kuang
    Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n = 1–8) clusters
    Phys. Chem. Chem. Phys. 19, 25289 (2017)
  70. Dan Zhou, Quan Li, Wei Tao Zheng, Yanming Ma, and Changfeng Chen
    Structural Metatransition of Energetically Tangled Crystalline Phases
    Phys. Chem. Chem. Phys. 19, 4560 (2017)
  71. Meiling Xu, Xianqi Song, and Hui Wang
    Substrate and band bending effects on monolayer FeSe on SrTiO3(001)
    Phys. Chem. Chem. Phys. 19, 7964 (2017)
  72. Jingjing Wang, Guoliang Sun, Panlong Kong, Weiguo Sun, Cheng Lu, Feng Peng, and Xiaoyu Kuang
    Novel structural phases and electrical properties of Si3B under high pressure
    Phys. Chem. Chem. Phys. 19, 16206 (2017)
  73. Beizhou Wang, Ning Zhao, Youwei Wang, Wenqing Zhang, Wencong Lu, Xiangxin Guo, and Jianjun Liu
    Electrolyte-controlled discharge product distribution of Na–O2 batteries: a combined computational and experimental study
    Phys. Chem. Chem. Phys. 19, 2940 (2017)
  74. Shuli Wei, Da Li, Zhao Liu Xin Li, Fubo Tian, Defang Duan, Bingbing Liu, and Tian Cui
    Alkaline-Earth Metal (Mg) Polynitrides at High Pressure as Possible High-Energy Materials
    Phys. Chem. Chem. Phys. 19, 9246 (2017)
  75. Rulong Zhou, Jun Dai, and XiaoCheng Zeng
    Structural, electronic and mechanical properties of sp3-hybridized BN phases
    Phys. Chem. Chem. Phys. 19, 9923 (2017)
  76. Yanbin Ma, Defang Duan, Ziji Shao, Da Li, Liyuan Wang, Hongyu Yu, Fubo Tian, Hui, Xie, Bingbing Liu, and Tian Cui
    Prediction of superconducting ternary hydride MgGeH6: from divergent high-pressure formation routes
    Phys. Chem. Chem. Phys. 19, 27406 (2017)
  77. Jian Zhou, and Puru Jena
    Two-dimensional topological crystalline quantum spin Hall effect in transition metal intercalated compounds
    Phys. Rev. B 95, 081102 (2017)
  78. Yanbin Ma, Defang Duan, Ziji Shao, Hongyu Yu, Hanyu Liu, Fubo Tian, Xiaoli Huang, Da Li, Bingbing Liu, and Tian Cui
    Divergent synthesis routes and superconductivity of ternary hydride MgSiH6 at high pressure
    Phys. Rev. B 96, 144518(2017)
  79. Busheng Wang, Qing Lu, Yanfeng Ge, Kaicheng Zhang, Wenhui Xie, Wu-Ming Liu, and Yong Liu
    Magnetic diversity in stable and metastable structures of CrAs
    Phys. Rev. B 96, 134116 (2017)
  80. Guangtao Liu, Stanislav Besedin, Alla Irodova, Hanyu Liu, Guoying Gao, Mikhail Eremets, Xin Wang, and Yanming Ma
    Nb-H system at high pressures and temperatures
    Phys. Rev. B 95, 104110 (2017)
  81. Wei Luo, Ke Xu, and Hongjun Xiang
    Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics
    Phys. Rev. B 96, 235415 (2017)
  82. Shifeng Qian, Xiaowei Sheng, Xiaozhen Yan, Yangmei Chen, and Bo Song
    Theoretical study of stability and superconductivity of ScHn (n = 4–8) at high pressure
    Phys. Rev. B 96, 094513 (2017)
  83. Adebayo A. Adeleke, Michael J. Greschner, Arnab Majumdar, Biao Wan, Hanyu Liu, Zhiping Li, Huiyang Gou, and Yansun Yao
    Single-bonded allotrope of nitrogen predicted at high pressure
    Phys. Rev. B 96, 224104 (2017)
  84. Jin Yu, Lihua Qu, Edo van Veen, Mikhail I. Katsnelson, and Shengjun Yuan
    Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties
    Phys. Rev. Materials 1, 045001 (2017)
  85. Yuwei Li, Lijun Zhang, and David J. Singh
    New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2
    Phys. Rev. Materials 1, 055001 (2017)
  86. ChaoLiu, Mengdong Ma, Xiaohong Yuan, Hao Sun, Pan Ying, Bo Xu, Zhisheng Zhao and Julong He
    Metastable phases, phase transformation and properties of AlAs based on first-principle study
    Comput. Mater. Sci. 128, 337 (2017)
  87. Lin Si, and Chunmei Tang
    The reversible hydrogen storage abilities of metal Na (Li, K, Ca, Mg, Sc, Ti, Y) decorated all-boron cage B28
    Int. J. Hydrogen Energy 42, 16611 (2017)
  88. Fanhao Jia, Yuting Qi, Shunbo Hu, Tao Hu, Musen Li, Guodong Zhao, Jihua Zhang, Alessandro Stroppa and Wei Ren
    Structural properties and strain engineering of a BeB2 monolayer from first-principles
    Rsc. Adv. 7, 38410 (2017)
  89. Dandan Wang, ZhongHui Suna, DongXue Han, Lei Liu, and Li Niu
    Ti3BN monolayer: the MXene-like material predicted by first-principles calculations
    Rsc. Adv. 7, 11843 (2017)
  90. Pengyue Gao, Sheng Wang, Jian Lv, Yanchao Wang and Yanming Ma
    A database assisted protein structure prediction method via a swarm intelligence algorithm
    Rsc. Adv. 7, 39869 (2017)
  91. Fei Lia, Dashuai Wang, Henan Du, Dan Zhou, Yanming Ma, and Yanhui Liu
    Structural evolution of FeH4 under high pressure
    Rsc. Adv. 7, 12570 (2017)
  92. Ziyuan Zhao, Lulu Liu, Shoutao Zhang, Tong Yu, Fei Li, and Guochun Yang
    Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study
    Rsc. Adv. 7, 15986 (2017)
  93. Bo Zhang, Lailei Wu, and Zhihong Li
    Predicted structural evolution and detailed insight into configuration correlation, mechanical properties of silicon–boron binary compounds
    Rsc. Adv. 7, 16109 (2017)
  94. PeiFang Li, GuoLiang Sun, Jianping Bai, Weihua Wang, Gang Bao, and Cheng Lu
    A Detailed Investigation on the Geometric and Electronic Structures of CoBQn (n = 2-10, Q = 0, -1) Clusters
    New J. Chem. 41, 11208 (2017)
  95. Mei Xiong, Kun Luo, Yilong Pan, Lingyu Liu, Guoying Gao, Dongli Yu, Julong He, Bo Xu, and Zhisheng Zhao
    Hard three-dimensional BN framework with one-dimensional metallicity
    Journal of Alloys and Compounds 731, 364 (2017)
  96. Yanhua Li, Congzhong Cai, Yonghong Gu, Wende Cheng, Wen Xiong,and Chengjun Zhao
    Novel electronic properties of a new MoS2/TiO2 heterostructure and potential applications in solar cells and photocatalysi
    Appl. Surf. Sci. 414, 34 (2017)
  97. Zhongyu Wang, Yucai Li, Hengtao Li, Ismail Harrana, Mingzhen Jia, Hui Wang, Yuanzheng Chen, Hongyan Wang, and Nannan Wu
    Prediction and characterization of the marcasite phase of iron pernitride under high pressure
    J. Alloy. Compd. 702, 132 (2017)
  98. Gangtai Zhang, Rui Gao, Yaru Zhao, Tingting Bai, and Yanfei Hu
    First-principles investigation on crystal structure and physical properties of HfB4
    J. Alloy. Compd. 723, 802 (2017)
  99. Ismail Harran, Yuanzheng Chen, Hongyan Wang, Hengtao Li, Yucai Li, and Li Tao
    High-pressure induced phase transition of FeS2: Electronic, mechanical and thermoelectric properties
    J. Alloy. Compd. 710, 267 (2017)
  100. Bing Zhu, Dong Die, Rencai Li, Hui Lan, Benxia Zheng,and Zhiqin Li
    Insights into the structural, electronic and magnetic properties of Ni-doped gold clusters: Comparison with pure gold clusters
    J. Alloy. Compd. 696, 402 (2017)
  101. Yuhang Zhang, Liyan Song, Xuecheng Shao, Yan Li, Pinwen Zhu, Huailiang Xu, and Junyou Yang
    Pressure-induced electronic topological transitions in the chargedensity-wave material In4Se3
    J. Alloy. Compd. 715, 237 (2017)
  102. Jingyun Zhang, Qingfang Li, Cuihong Yang, Weifeng Rao
    Evolution of atomic and electronic structures of TaP under high pressure
    Comp. Mater. Sci. 142, 320 (2017)
  103. Qun Wei, Quan Zhang, Haiyan Yan ,Meiguang Zhang ,Xiaofeng Shi ,Xuanmin Zhu
    Prediction of stable ground-state and pressure-induced phase transition of molybdenum monosulfide
    Mater. Sci. & Engineering B 226, 114 (2017)
  104. C.G.Tan, P.Zhou, J.G.Lin, and L.Z.Sun
    Prediction of two-dimensional BiSb with puckered structure
    Phys. Status Solidi RRL 11, 1700051 (2017)
  105. Dong Die, BenXia Zheng, XiaoYu Kuang, ZhengQuan Zhao, JianJun Guo and Quan Du
    Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters
    Materials 10, 946 (2017)
  106. Lei Feng, Fei Wang, Wufeng Jiang, Chen Chen, Yuzhu Zhang, Jingbo Ren, and Zhenguo Wang
    The Study on the Structure of Pure Iron Under A High Pressure of 100GPa
    Adv. in Mater. 6, 7 (2017)
  107. Peifang Li, Tingting Mei, Linxia Lv, Cheng Lu, Weihua Wang, Gang Bao, and Gennady L. Gutsev
    Structure and Electronic Properties of Neutral and Negatively Charged RhBn Clusters (n = 3−10): A Density Functional Theory Study
    J. Phys. Chem. A 121, 6510 (2017)
  108. Ran Xiong, Dong Die, Lu Xiao, Yonggen Xu, and Xuying Shen
    Probing the Structural, Electronic, and Magnetic Properties of AgnV(n = 1–12) Clusters
    Nanoscale Res. Lett. 12, 625 (2017)
  109. Xinxin Zhang, Yu Zhao, Miao Zhang, Hanyu Liu, Yansun Yao, Taimin Cheng, and Hui Chen
    Novel boron channel-based structure of boron carbide at high pressures
    J. Phys. : Condens. Mat. 29, 455401 (2017)
  110. Lingquan Zhao, Xin Qu, Yanchao Wang, Jian Lv, Lijun Zhang, Ziyu Hu, Guangrui Gu, and Yanming Ma
    Effects of manganese doping on the structure evolution of small-sized boron clusters.
    J. Phys. Condens. Matter 29, 265401 (2017)
  111. Chao Liu, Zhisheng Zhao, Kun Luo, Meng Hu, Mengdong Ma,and Julong He
    Superhard orthorhombic phase of B2CO compound
    Diam. Relat. Mater. 73, 87 (2017)
  112. Guangzong Xing, Yuwei Li, Xiaofeng Fan, Lijun Zhang, Weitao Zheng, and David J. Singh
    Sn2Se3: A conducting crystalline mixed valent phase change memory compound
    J Appl. Phys. 121, 225106 (2017)
  113. Adebayo A. Adeleke, Ericmoore Jossou, and Yansun Yao
    Stable BaCl solid at high pressure: Prediction and characterization using first principles approach
    J Appl. Phys. 122, 235902 (2017)
  114. Zezhong Han, Yong Lu, Wei Wang, Zhiling Hou, and Xiaohong Shao
    The novel structure and superconductivity of zirconium hydride
    Comp. Mater. Sci. 134, 38 (2017)
  115. Qian Li, Lei Sha, Chunye Zhu, and Yansun Yao
    New multifunctional tungsten nitride with energetic N6 and extreme hardness predicted from first principles
    EPL (Europhysics Lett.) 118, 46001 (2017)
  116. Baobing Zheng, Meiguang Zhang and Shaomei Chang
    Structural, mechanical and electronic properties of CaB2C2 at high pressure
    EPL (Europhysics Lett.) 118, 66001 (2017)
  117. Zhen Liu, Jorge Botana, Maosheng Miao, and Dadong Yan
    Unexpected Xe anions in XeLin intermetallic compounds
    EPL (Europhysics Lett.) 117, 26002 (2017)
  118. Xu Zhang, Zihe Zhang, Xudong Zhao, Dihua Wu, and Zhen Zhou
    MnBx Monolayers with Quasi-Planar Hypercoordinate Mn Atoms and Unique Magnetic and Mechanical Properties
    FlatChem 4, 42 (2017)
  119. Junwei Jia, Dandan Liu, Aijie Mao, Xinxin Xia, Xiaoyu Kuang, and Yang Xiao
    A systematic investigation of the geometries, electronic and magnetic properties of AlnAsq (q = −1, 0, +1; n = 1–16) clusters: a DFT calculation
    Mol. Phys. 115, 3033 (2017)
  120. Yilong Pan, Chenlong Xie, Mei Xiong, Mengdong Ma, Lingyu Liu, Zihe Li, Shuangshuang Zhang, Guoying Gao, Zhisheng Zhao, Yongjun Tian, Bo Xu, and Julong He
    A superhard sp3 microporous carbon with direct bandgap
    Chem. Phys. Lett. 689, 68 (2017)
  121. Haiping Wu, Yan Qian, Zhengwei Du, Renzhu Zhu, Erjun Kan, and Kaiming Deng
    Prediction of another semimetallic silicene allotrope with Dirac fermions
    Physics Letters A 381, 3754 (2017)
  122. Bao-Juan Lu, Xiao-Tian Li, Yu-Jun Zhao, Zhao-Yi Wang, and Xiao-Bao Yang
    Structural stabilities and electronic properties of Mg28-nAln clusters: A firstprinciples study
    AIP Advances 7, 095023 (2017)
  123. Caihui Feng, Jingfeng Shan, Aoshu Xu, Yang Xu, Meiguang Zhang, Tingting Lin
    First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C
    Solid State Commun. 266, 34 (2017)
  124. Qian Li Yanan Guo, Miao Zhang, and Xinlei Ge
    Pressure-induced structural phase transformation and superconducting properties of titanium mononitride
    Solid State Commun. 271, 16 (2017)
  125. Zhao-Qi Wang, Cui-E Hu, Xiang-Rong Chen, Yan Cheng, and Qi-Feng Chen
    Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C10 carbon cluster
    Comput. Theor. Chem. 15, 1118 (2017)
  126. Lan-Ting Shia, Mei Tanga, Xiang-Rong Chena, Cui-E Hub, and Yan Cheng
    Ab initio study of cationic water cluster (H2O)9+ via particle swarm optimization algorithm
    Comput. Theor. Chem. 1120, 102 (2017)
  127. Guojun Li, Cuie Hu, Mei Tang, Xiangrong Chen, and Lingcang Cai
    Ab initio investigation of possible candidate structures and properties of water cluster (H2O)7+ via particle swarm optimization method
    Comput. Theor. Chem. 1099, 123 (2017)
  128. Dawei Zhou, Yonghui Zhou, Chunying Pu, Xuliang Chen, Pengchao Lu, Xuefei Wang, Chao An, Ying Zhou, Feng Miao, Ching-Hwa Ho, Jian Sun, Zhaorong Yang, and Dingyu Xing
    Pressure-induced metallization and superconducting phase in ReS2
    NPJ Quantum Materials 2, 19 (2017)
  129. Jianfei Zhang, Lixia Zhao, Xiaojuan Feng, Hongyu Zhang, Meng Zhang, and Youhua Luo
    First-Principles Investigation of Trimetallic Clusters: GaMnLin (n = 1–12)
    J. Clust. Sci. 28, 2323 (2017)
  130. Maosheng Miao, Jorge Botana, Michael Pravica, Daniel Sneed, and Changyong Park
    Inner-shell chemistry under high pressure
    Jpn. J. Appl. Phys. 56, 05FA10 (2017)
  131. Yang-Mei Chen, Hua-Yun Geng, Xiao-Zhen Yan, Zi-Wei Wang, Xiang-Rong Chen and Qiang Wu
    Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure
    Chin. Phys. B 26 (2017)
  132. Dong Chen, Ke Cheng, and BeiYing Qi
    The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M3N4(M=Si, Ge, Sn):A first-principles study
    Chin. Phys. B 26, 046303 (2017)
  133. Dongmei Zhang, Lei Feng, Ce Li, Fei Wang, Li Dong, Lizhong Zhang, and Yunhua Qu
    A New Ternary Alloy of Cr2CuAl and its Structures
    J. Supercond. Nov. Magn. 30, 2921 (2017)
  134. Benxia Zheng, Die Dong, Qianqian Li, Mingliang Dai, Zhiqin Li, and Jixian Yang
    Comment on “the ground-state structures of Au10, Au8Ni and Au9Ni clusters”
    Int. J. Mod. Phys. B 1775001 (2017)
  135. Jinfeng Song, Xiaojiang Long, Yanjun Hao,Jun Zhu, and Yundong Guo
    Ab initio calculations on structural and electronic transport properties of six-atom GaN clusters
    Int. J. Mod. Phys. B 1750222 (2017)
  136. Jing Ya Zhang and Jin Lv
    Equilibrium geometries, electronic structure and magnetic properties of ConSn (n = 1–12) clusters from density functional calculations
    Mod. Phys. Lett. B. 31, 1750171 (2017)

2016

  1. Yu Wang, Feng Li, Yafei Li,and Zhongfang Chen
    Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio
    Nature Commun. 7, 11488 (2016)
  2. Xin Zhong, Hui Wang, Jurong Zhang, Hanyu Liu, Shoutao Zhang, Haifeng Song, Guochun Yang, Lijun Zhang, and Yanming Ma
    Tellurium Hydrides at High Pressures: High-Temperature Superconductors
    Phys. Rev. Lett. 116, 057002 (2016)
  3. Guochun Yang, Yanchao Wang, Feng Peng, Aitor Bergara, and Yanming Ma
    Gold as a 6p-Element in Dense Lithium Aurides
    J. Am. Chem. Soc. 138, 4046 (2016)
  4. Haijun Zhang, Yafei Li, Jianhua Hou, Kaixiong Tu, and Zhongfang Chen
    FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal
    J. Am. Chem. Soc. 138, 5644 (2016)
  5. Yuta Tsuji, Prasad L. V. K. Dasari, S. F. Elatresh, Roald Hoffmann, and N. W. Ashcroft
    Structural Diversity and Electron Confinement in Li4N: Potential for 0‑D, 2‑D, and 3‑D Electrides
    J. Am. Chem. Soc. 138, 14108 (2016)
  6. Wenmei Ming, Mina Yoon, Maohua Du, Kimoon Lee, and Sung Wng Kim
    First-principles Prediction of Thermodynamically Stable Two-Dimensional Electrides
    J. Am. Chem. Soc. 138, 15336 (2016)
  7. Martin Rahm, Jonathan I. Lunine, David A. Usher, and David Shalloway
    Polymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on Titan
    Proc. Natl. Acad. Sci. USA 113, 8121 (2016)
  8. Xue Yong, Hanyu Liu, Min Wu, Yansun Yao, John S. Tse, Ranga Dias, and Choong-Shik Yoo
    Crystal structures and dynamical properties of dense CO2
    Proc. Natl. Acad. Sci. USA 113, 11110 (2016)
  9. Andreas Hermann and Mainak Mookherjee
    High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions
    Proc. Natl. Acad. Sci. USA 113, 13971 (2016)
  10. Fengxian Ma, Yalong Jiao, Guoping Gao, Yuantong Gu, Ante Blllc, Zhongfang Chen, and Aljun Du
    Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition
    Nano Lett. 16, 3022 (2016)
  11. Haijun Zhang, Yafei Li, Jianhua Hou, Aijun Du, and Zhongfang Chen
    Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet
    Nano Lett. 16, 6124 (2016)
  12. Wei Luo and Hongjun Xiang
    Two‐Dimensional Phosphorus Oxides as Energy and Information Materials
    Angew. Chem. Int. Edit. 55, 8575 (2016)
  13. Yalong Jiao, Fengxian Ma, John Bell, Ante Bilic and Aijun Du
    Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties
    Angew. Chem. Int. Edit. 55, 10292 (2016)
  14. Yuhao Fu, Xiangpo Du, Lijun Zhang, Feng Peng, Miao Zhang, Chris J. Pickard, Richard J. Needs, David J. Singh, Weitao Zheng, and Yanming Ma
    High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
    Chem. Mater. 28, 1746 (2016)
  15. Kun Luo, Zhisheng Zhao, Mengdong Ma, Shuangshuang Zhang, Xiaohong Yuan, Guoying Gao, Xiangfeng Zhou, Julong He, Dongli Yu, Zhongyuan Liu, Bo Xu, and Yongjun Tian
    Si10:A sp3 Silicon Allotrope with Spirally Connected Si5 Tetrahedrons
    Chem. Mater. 28, 6441 (2016)
  16. Qiaoling Xu, Yuwei Li, Lijun Zhang, Weitao Zheng, David J. Singh, and Yanming Ma
    Sn(II)-containing phosphates as optoelectronic materials
    Chem. Mater. 29, 2459 (2016)
  17. Liujiang Zhou, Zhufeng Hou, Bo Gao and Thomas Frauenheim
    Doped Graphene as Anodes with Large Capacity for Lithium-Ion Batteries
    J. Mater. Chem. A 4, 13407 (2016)
  18. Cunzhi Zhang and Qiang Sun
    A Honeycomb BeN2 Sheet with a Desirable Direct Band Gap and High Carrier Mobility
    J. Phys. Chem. Lett. 7, 2664 (2016)
  19. Qisheng Wu, Junjie Zhang, Peipei Hao, Zhongyang Ji, Shuai Dong, Chongyi Ling, Qian Chen, and Jinlan Wang
    Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties:Theoretical Prediction
    J. Phys. Chem. Lett. 7, 3723 (2016)
  20. Hanyu Liu, Ivan I. Naumov, and Russell J. Hemley
    Dense Hydrocarbon Structures at Megabar Pressures
    J. Phys. Chem. Lett. 7, 4218 (2016)
  21. Feng Peng, Jorga Botana, Yanchao Wang, Yanming Ma and Maosheng Miao
    Unexpected Trend in Stability of Xe–F Compounds under Pressure Driven by Xe–Xe Covalent Bonds
    J. Phys. Chem. Lett. 7, 4562 (2016)
  22. Lailei Wu, Biao Wan, Hanyu Liu, Huiyang Gou, Yansun Yao, Zhiping Li, Jingwu Zhang, Faming Gao, and Ho-kwang Mao
    Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding
    J. Phys. Chem. Lett. 7, 4849 (2016)
  23. Fengxian Ma, Guoping Gao, Yalong Jiao, Yuantong Gu, Ante Bilic, Haijun Zhang, Zhongfang Chen and Aijun Du
    Predicting a new Phase (T") of two-dimensional Transition Metal Di-Chalcogenides and Strain-controlled Topological Phase Transition
    Nanoscale 8, 4969 (2016)
  24. Gaoxue Wang, Ravindra Pandey and Shashi P. Karna
    Carbon phosphide monolayers with superior carrier mobility
    Nanoscale 8, 8819 (2016)
  25. Xingju Zhao, Xinlian Xue, Zhengxiao Guo and Shunfang Li
    Relative edge energy in the stability of transition metal nanoclusters of different motifs
    Nanoscale 8, 12834 (2016)
  26. Lin Hu, Xiaojun Wu and Jinlong Yang
    Mn2C Monolayer: A 2D Antiferromagnetic Metal with High Néel Temperature and Large Spin-Orbit Coupling
    Nanoscale 8, 12939 (2016)
  27. Dongdong Li, Pengfei Li, Bingyan Qu, B.C.Pan, B. Zhang, H. Y. He and Rulong Zhou
    New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method
    Nanoscale 8, 16467 (2016)
  28. Shoutao Zhang, Yanchao Wang, Guochun Yang, and Yanming Ma
    Silicon Framework-based Lithium Silicides at High Pressures
    ACS Appl. Mater. Inter. 8, 16761 (2016)
  29. Meng Ju, Cheng Lu, Yauyuen Yeung, Xiaoyu Kuang, Jingjing Wang, and Yongsheng Zhu
    Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights
    ACS Appl. Mater. Inter. 8, 30422 (2016)
  30. Zihe Li, Meng Hu, Mengdong Ma, Yufei Gao, Bo Xu, Julong He, Dongli Yu, Yongjun Tian, Zhisheng Zhao
    Superhard superstrong carbon clathrate
    Carbon 105, 151 (2016)
  31. Xiaodong Xing, Andreas Hermann, Xiaoyu Kuang, Meng Ju, Cheng Lu, Yuanyuan Jin, Xinxin Xia, George Maroulis
    Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
    Sci. Rep. 6, 19656 (2016)
  32. Henan Du, Wanxiang Feng, Fei Li, Dashuai Wang, Dan Zhou, Yanhui Liu
    Nonmetallization and band inversion in beryllium dicarbide at high pressure
    Sci. Rep. 6, 26398 (2016)
  33. Yu Shu, Wentao Hu, Zhongyuan Liu, Guoyin Shen, Bo Xu, Zhisheng Zhao, Julong He, Yanbin Wang, Yongjun Tian, Dongli Yu
    Coexistence of multiple metastable polytypes in rhombohedral bismuth
    Sci. Rep. 6, 20337 (2016)
  34. Tingting Song, Ming Yang, Jianwei Chai, Martin Callsen, Jun Zhou, Tong Yang, Zheng Zhang, Jisheng Pan, Dongzhi Chi, YUanping Feng, and Shijie Wang
    The stability of aluminium oxide monolayer and its interface with two-dimensional materials
    Sci. Rep. 6, 29221 (2016)
  35. Cunzhi Zhang, Shunhong Zhang, Qian Wang
    Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
    Sci. Rep. 6, 29531 (2016)
  36. Yuanyuan Jin, Shengjie Lu, Andreas Hermann, Xiaoyu Kuang, Chuanzhao Zhang, Cheng Lu, Hongguang Xu and Weijun Zheng
    Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
    Sci. Rep. 6, 30116 (2016)
  37. Yunkun Zhang, Lailei Wu, Biao Wan, Yangzheng Lin, Qingyang Hu, Yan Zhao, Rui Gao, Zhiping Li, Jingwu Zhang, Huiyang Gou
    Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction
    Sci. Rep. 6, 33506 (2016)
  38. Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao, and Shilie Pan
    Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications
    Sci. Rep. 6, 34839 (2016)
  39. Xin He, Yuhao Fu, David J. Singh and Lijun Zhang
    Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials
    J. Mater. Chem. C 4,11305 (2016)
  40. Hanyu Liu, Yinwei Li, Guoying Gao, John S Tse, and Ivan Ivanovich Naumov
    Crystal Structures and Superconductivity of PH3 at High Pressures
    J. Phys. Chem. C 120, 3458 (2016)
  41. Sheng-Jie Lu, Xi-Ling Xu, Gang Feng, Hong-Guang Xu and Wei-Jun Zheng
    Structural and Electronic Properties of AuSin– (n = 4–12) Clusters: Photoelectron Spectroscopy and Ab Initio Calculations
    J. Phys. Chem. C 120, 25628 (2016)
  42. Xinxin Xia, Andreas Hermann, Xiaoyu Kuang, Yuanyuan Jin, Cheng Lu, and Xiaodong Xing
    Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
    J. Phys. Chem. C 120, 677 (2016)
  43. Xiao Wang, Adebayo A. Adeleke, Wei Cao, Youhua Luo, Meng Zhang and Yansun Yao
    Structures of Nanoalloy Clusters AunAln (n = 1–10) and the Growth Patterns to the Bulk Phase
    J. Phys. Chem. C 120, 25588 (2016)
  44. Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang, Cheng Lu, Jose Luis Cabellos, Sukanta Mondal, and Gabriel Merino
    Structural and Electronic Properties of Ruthenium Doped Germanium Clusters
    J. Phys. Chem. C 120, 8399 (2016)
  45. Jakoah Brgoch, and Martin Hermus
    Pressure-Stabilized Ir in a Superconducting Potassium Iridide
    J. Phys. Chem. C 120, 20033 (2016)
  46. U. Kushan Wijewardena, Shirnece E. Brown, and Xiaoqian Wang
    Epoxy-Carbonyl Conformation of Graphene Oxides
    J. Phys. Chem. C 120, 22739 (2016)
  47. Da Li, Fubo Tian, Yunzhou Lv, Shuli Wei, Defang Duan, Bingbing Liu, and Tian Cui
    Stability of Sulfur Nitrides: A First-Principles Study
    J. Phys. Chem. C 121,1515 (2016)
  48. Meng Ju, Xiaoyu Kuang, Cheng Lu, Hui Li, Jingjing Wang, Chuanzhao Zhang, Yongsheng Zhu and Yanyuen Yeung
    Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped yttrium aluminum borate
    J. Mater. Chem. C 4, 1988 (2016)
  49. Yuwei Li, David J. Singh, Mao Hua Du, Qiaoling Xu, Lijun Zhang, Wei Tao Zheng and Yanming Ma
    Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity
    J. Mater. Chem. C 4, 4592 (2016)
  50. Yunkun Zhang, Lailei Wu, Biao Wan, Yan Zhao, Rui Gao, Zhiping Li, Jingwu Zhang, Huiyang Gou and Ho-kwang Mao
    Structural variety beyond appearance: high-pressure phases of CrB4 in comparison with FeB4
    Phys. Chem. Chem. Phys. 18, 2361 (2016)
  51. Chuanxun Su, Jurong Zhang, Guangtao Liu, Xin Wang, Hui Wang, and Yanming Ma
    The Catenation of Carbon in LaC2 Predicted under High Pressure
    Phys. Chem. Chem. Phys. 18, 14286 (2016)
  52. Haixin Bi, Shoutao Zhang, Shubo Wei, Jianyun Wang, Dan Zhou, Quan Li and Yanming Ma
    Globally stable structures of LixZn(x=1-4)compounds at high pressures
    Phys. Chem. Chem. Phys. 18, 4437 (2016)
  53. Jingming Shi, Wenwen Cui, Jose A. Flores-Livas, Alfonso San-Miguel, Silvana Botti, and Miguel A.L.Marques
    Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search
    Phys. Chem. Chem. Phys. 18, 8108 (2016)
  54. Xiaofeng Li, Haiyan Wang, Jian Lv and Zhongli Liu
    Phase diagram and physical properties of iridium tetraboride from first principles
    Phys. Chem. Chem. Phys. 18, 12569 (2016)
  55. Chunju Hou, Jorge Botana, Xu Zhang, Xianlong Wang, and Maosheng Miao
    Pressure-induced structural and valence transition in AgO
    Phys. Chem. Chem. Phys. 18, 15322 (2016)
  56. Xiaodong Xing, Jingjing Wang, Xiaoyu Kuang, Xinxin Xia, Cheng Lu and George Maroulis
    Probing the Low-Energy Structures of Aluminum-Magnesium Alloy Clusters: A Detailed Study
    Phys. Chem. Chem. Phys. 18, 26177 (2016)
  57. Pengfei Liu, Liujiang Zhou, Thomas Frauenheim and Liming Wu
    A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility
    Phys. Chem. Chem. Phys. 18,30379 (2016)
  58. Cheng Lu, Jing jing Wang, Ping Wang, Xinxin Xia, Yuanyuan Jin, Peifang Li and Gang Bo
    New insight into the structural evolution of PbTiO3: An unbiased structure search
    Phys. Chem. Chem. Phys. 19,1420 (2016)
  59. Xiaofeng Li, Hanyu Liu and Feng Peng
    Crystal structures and superconductivity of technetium hydrides under pressure
    Phys. Chem. Chem. Phys. 19,28791 (2016)
  60. Xiaofeng Li and Ziyu Hu
    Phase diagram and Superconductivity of Compressed Zirconium Hydrides
    Phys. Chem. Chem. Phys. 19,3538 (2016)
  61. Haidi Wang, Xingxing Li, Zhao Liu and Jinlong Yang
    ψ-phosphorene: a new allotrope of phosphorene
    Phys. Chem. Chem. Phys. 19,2402 (2016)
  62. Yuanyuan Zhou, Hui Wang, Chunye Zhu, Hanyu Liu, John S. Tse, and Yanming Ma
    Prediction of Host–Guest Na–Fe Intermetallics at High Pressures
    Inorg. Chem. 55, 7026 (2016)
  63. Shuangshuang Zhu, Feng Peng, Hanyu Liu, Arnab Majumdar, Tao Gao, Yansun Yao
    Stable Calcium Nitrides at Ambient and High Pressures
    Inorg. Chem. 55, 7550 (2016)
  64. Jorge Botana, Jakoah Brgoch, Chunju Hou, and Maosheng Miao
    Iodine Anions beyond −1: Formation of LinI (n = 2–5) and Its Interaction with Quasiatoms
    Inorg. Chem. 55, 9377 (2016)
  65. Shoutao Zhang, Li Zhu, Hanyu Liu, and Guochun Yang
    Structure and Electronic Properties of Fe2SH3 Compound under High Pressure
    Inorg. Chem. 55,11434 (2016)
  66. Xiaofeng Li and Junyi Du
    Unexpected superhard phases of Niobium Triborides: first-principles calculations
    RSC Adv. 6, 49214 (2016)
  67. Yuanyuan Zhou, Qiang Xu, Chunye Zhu, Qian Li, Hanyu Liu, Hui Wang and John.S.Tse
    Predicted lithium–iron compounds under high pressure
    RSC Adv. 6, 66721 (2016)
  68. Gangtai Zhang, Yaru Zhao, Tingting Bai, Qun Wei and Yuquan Yuan
    A new hard phase and physical properties of Tc2C predicted from first principles
    RSC Adv. 6, 66066 (2016)
  69. Naihang Deng, Guochun Yang, Wenyong Wang and Yongqing Qiu
    Structural transitions and electronic properties of sodium superoxide at high pressures
    RSC Adv. 6, 67910 (2016)
  70. Changbo Chen, Ying Xu, Sihan Wang, Wanqiang Liu, Xiuping Sun, Haijun Li, Fubo Tian and Tian Cui
    Pressure-induced the formation of hydrogen bond in KNH2 studied by the first principles
    RSC Adv. 6, 78678 (2016)
  71. Lihua Yang, Yu Zhang, Jun Wang, Yiding Wang and William Yu
    Pressure-induced phase transitions of lead iodide
    RSC Adv. 6, 84604 (2016)
  72. Xin Li, Xiaoli Huang, Defang Duan, Gang Wu, Mingkun Liu, Quan Zhuang, Shuli Wei, Yanping Huang, Fangfei Li, Qiang Zhou, Bingbing Liu and Tian Cu
    The stability of B6 octahedron in BaB6 under high pressure
    RSC Adv. 6, 18077 (2016)
  73. Peng Lv, Zhansheng Lu, Shuo Li, Dongwei Ma, Wenjin Zhang, Yi Zhang and Zongxian Yang
    Tuning metal cluster catalytic activity with morphology and composition: a DFT study of O2 dissociation at the global minimum of PtmPdn (m+n=5) clusters
    RSC Adv. 6, 104388 (2016)
  74. Jinwen Shi, Ya Liu, Zhenxiong Huang, Zhaohui Zhou, Junkai Deng, Xu Liu, Mingtao Li
    Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence
    Mater. Design. 110, 207 (2016)
  75. Hongzhe Pan, Yuanyuan Sun, Yongping Zheng, Nujiang Tang, and Youwei Du
    B4CN3 and B3CN4 monolayers as the promising candidates for metal-free spintronic materials
    New. J. Phys. 18, 093021 (2016)
  76. Bo Gao, Jianyun Wang, Jian Lv, Xingyu Gao, Yafan Zhao, Yanchao Wang, Haifeng Song, Yanming Ma
    Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles
    Appl. Surf. Sci. 393, 422 (2016)
  77. Zhili Zhu, Xiaolin Cai, Chunyao Niu, Chongze Wang, and Yu Jia
    Computational prediction of the diversity of monolayer boron phosphide allotropes
    Appl. Phys. Lett. 109, 153107 (2016)
  78. Yinwei Li, Lin Wang, Hanyu Liu, Yunwei Zhang, Jian Hao, Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Wentao Li, Yanwei Huang, Ion Errea, Matteo Calandra, Francesco Mauri, and Yanming Ma
    Dissociation products and structures of solid H2S at high strong compression
    Phys. Rev. B 93, 020103 (2016)
  79. Xiaozhen Yan, Yangmei Chen, Shikai Xiang, Xiaoyu Kuang, Yan Bi, and Haiyan Chen
    High-temperature- and high-pressure-induced formation of the Laves-phase compound XeS2
    Phys. Rev. B 93, 214112 (2016)
  80. Yongliang Guo, Changying Wang, Wujie Qiu, Xuezhi Ke, Ping Huai, Cheng Cheng, Zhiyuan Zhu, and Changfeng Chen
    Structural and electronic phase transitions of ThS2 from first-principles calculations
    Phys. Rev. B 94, 134104 (2016)
  81. Xin Zhong, Andreas Hermann, Yanchao Wang, and Yanming Ma
    Monoclinic high-pressure polymorph of AlOOH predicted from first principles
    Phys. Rev. B 94, 224110 (2016)
  82. Lei Liu, Cui-E Hu, Mei Tang, Xiangrong Chen, and Lingcang Cai
    Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+
    J. Chem. Phys. 145 154307 (2016)
  83. Mei Tang, Cui-E Hu, Zhen-Long Lv, Xiang-Rong Chen and Ling-Cang Cai
    Ab Initio Study of Ionized Water Radical Cation (H2O)8+ in Combination with the Particle Swarm Optimization Method
    J. Phys. Chem. A 120, 9489 (2016)
  84. Michael J. Greschner, Meng Zhang, Arnab Majumdar, Hanyu Liu, Feng Peng, John S. Tse, and Yansun Yao
    A New Allotrope of Nitrogen as High-Energy Density Material
    J. Phys. Chem. A 120, 2920 (2016)
  85. Xinxin Xia, Xiaoyu Kuang, Cheng Lu, Yuanyuan Jin, Xiaodong Xing, Gabriel Merino, and Andreas Hermann
    Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: a New Aromatic Homonuclear Metal Mg17 Cluster
    J. Phys. Chem. A 120, 40 (2016)
  86. Mengjiang Xing, Binhua Li, Zhengtao Yu, Qi Chen
    Structural elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride
    J. Phys. Chem. Solids. 91, 106 (2016)
  87. Feng Hong, Jian Lu, Heng Gao, Wei Ren, Run Xu, Fei Xu, Zhongquan Ma and Yanfa Yan
    Global structure search and physical properties of Os2C
    J. Phys.: Condens. Matter 28, 365502 (2016)
  88. Chenggang Li, Jie Zhang, Yuquan Yuan, Yanan Tang, Baozeng Ren, Weiguang Chen
    Geometries, stabilities and electronic properties of Copper and Selenium Doped Copper Clusters: Density functional theory study
    Physica E 86,303 (2016)
  89. Mihai Deng, Zihua Xin, Xiao Yan, Junxian Liu, M. Yu
    Structural, Electronic, and Magnetic Properties of Bimetallic NimNbn(m + n ≤ 8) Clusters: First Principle Study
    J. Supercond. Nov. Magn. 30,251 (2016)
  90. Chao Liu, Meng Hu, Kun Luo, Lin Cui, Dongli Yu, Zhisheng Zhao, Julong He
    Novel high-pressure phases of AlN:A first-principles study
    Comp. Mater. Sci. 117, 496 (2016)
  91. Shu ai Zhang, Yu Zhang, Zhiwen Lu, Xianbo Shen, Genquan Li, Feng Peng, Xiaoning Bu
    Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLin μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method
    J. Mater. Sci. 51, 9440 (2016)
  92. Mark J. Noordhoek, Theodore M. Besmann, David Andersson, Simon C. Middleburgh, Aleksandr Chernatynskiy
    Phase equilibria in the U-Si system from first-principles calculations
    J. Nucl. Mater. 479, 216 (2016)
  93. A. Li-Ta, Zhang Yu, Bai Jian-Ping, Zhang Shuai, Li Gen-Quan, Chen Shan-Jun, Tian Yong-Hong
    Theoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+(n=1-5)Clusters
    Zeitschrift für Naturforschung A 71, 45 (2016)
  94. Ying Xu, Changbo Chen, Sihan Wang, Xiuping Sun
    Novel structures and superconductivities of calcium-lithium alloys at high pressures: A first-principles study
    J. Alloy. Compd. 669, 101 (2016)
  95. Xiaofeng Li, Yaping Tao, Feng Peng
    Pressure and temperature induced phase transition in WB4: A first principles study
    J. Alloy. Compd. 687, 579 (2016)
  96. Ismail Harran, Hongyan Wang, Yuanzheng Chen, Mingzhen Jia, Nannan Wu
    Exploring high-pressure FeB2: Structural and electronic properties predictions
    J. Alloy. Compd. 678, 109 (2016)
  97. Yuhang Zhang, Yanmei Ma, Aihui Geng, Chunye Zhu, Guangtao Liu, Qiang Tao, Fangfei Li, Qinglin Wang, Yan Li, Xin Wang, Pinwen Zhu
    Pressure-induced electron phase transitions of α-As2Te3
    J. Alloy. Compd. 685, 551 (2016)
  98. Peng Shao, Liping Ding, Daobin Luo, Jiangtao Cai, Cheng Lu, Xiaofen Huang
    Structural, electronic and elastic properties of the shape memory alloy NbRu: First-principle investigations
    J. Alloy. Compd. 695, 3024 (2016)
  99. Yang Xiao, Zhijian Zhao, Jeffrey Greeley, Arvind Varma, Zhijian Zhao, Guomin Xiao
    An experimental and theoretical study of glycerol oxidation to 1,3-dihydroxyacetone over bimetallic Pt-Bi catalysts
    AIChE. J. 63, 705 (2016)
  100. Gangtai Zhang, Tingting Bai, Yaru Zhao and Yanfei Hu
    A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations
    Materials 9, 703 (2016)
  101. Qun Wei, Quan Zhang, Haiyan Yan, and Meiguang Zhang
    Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride
    Materials 9, 840 (2016)
  102. Haiyan Yan, Xingming Han and Baobing Zheng
    Pressure-Induced Phase Transition and Mechanical Properties of Mg2Sr Intermetallics
    Materials 9, 902 (2016)
  103. Mark J.Noordhoek, David Andersson and Theodore M.Besmann
    Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles
    J Nucl Mater 479, 593 (2016)
  104. Chunying Pu, Xiaochao Xun, Haizhen Song, Feiwu Zhang, ZhiWen Lu, and Dawei Zhou
    Prediction of Pressure-Induced Structural Transition and Mechanical Properties of MgY from First-Principle Calculations
    Commun. Theor. Phys. 65, 92 (2016)
  105. Chao Liu, Meng Hu, Kun Luo, Dongli Yu, Zhisheng Zhao and Julong He
    Novel high-pressure phases of AlP from first principles
    J. Appl. Phys. 119, 185101 (2016)
  106. Ya-Ru Zhao, Gang-Tai Zhang, Hai-Yan Yan, Ting-Ting Bai, Bao-Bing Zheng, Yu-Quan Yuan
    First-principles investigations of the structure and physical properties for new TcN crystal structure
    Mol. Phys. 114, 1952 (2016)
  107. Cheng-Gang Li, Hai-Jie Sun, Bao-Zeng Ren, Ya-Nan Tang, Meng Ju
    Systematic theoretical investigation of structure and electronic properties of pure copper and lithium doped copper clusters
    Mol. Phys. 114, 1644 (2016)
  108. Li Wang, Feng Ke, Yuwei Li, Qinglin Wang, Cailong Liu, Jiejuan Yan, Hui Li, Yonghao Han, Yanzhang Ma and Chunxiao Gao
    Determination of the high pressure phases of CaWO4 by CALYPSO and X-ray diffraction studies
    Phys. Status. Solidi. B 253, 1947 (2016)
  109. Chenggang Li, Yuquan Yuan, Yanfei Hu, jie Zhang, Yanan Tang, Baozeng Ren
    Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters
    Comput. Theor. Chem. 1080, 47 (2016)
  110. Mei Tang, Zhaoyi Zeng, Yan Cheng, Xiangrong Chen, Lingcang Cai
    Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster
    Comput. Theor. Chem. 10804, 109 (2016)
  111. Rende Miao, Guiqin Huang, Jun Yang
    First-principles prediction of MgB2-like NaBC: A more promising high-temperature superconducting material than LiBC
    Solid. State. Commun. 233, 30 (2016)
  112. Xiaolei Feng, Jurong Zhang, Hanyu Liu, Toshiakl litaka, Ketao Yin, Hui Wang
    High pressure polyhydrides of molybdenum: A first-principles study
    Solid. State. Commun. 239, 14(2016)
  113. Mingchuan Lu, Yanan Guo, Miao Zhang, Hanyu Liu, John S. Tse
    High-pressure crystal structures of TaAs from first-principles calculations
    Solid. State. Commun. 240, 37 (2016)
  114. Radi A. Jishi and Marcus A. Lucas
    ZnSnS3: Structure Prediction, Ferroelectricity, and Solar Cell Applications
    Int. J. Photoenergy. 2016, 9 (2016)
  115. Hongman Ma, Jing Wang, Huiyan Zhao, Dongbo Zhang, Ying Liu
    Structural Prediction for Scandium Carbide Monolayer Sheet
    Chem. Phys. Lett. 660, 238 (2016)
  116. Meiguang Zhang
    The high-pressure semiconducting phase of LiBC
    Europhys. Lett. 114, 16001 (2016)
  117. Hao Huan, Yan Chen, Tao Wang, Xiang Ye, Xiao Gu
    Geometric, stability, and electronic properties of gold-doped Pd clusters (PdnAu, n = 3~20)
    J. Nanoparticle, Research 18, 349 (2016)
  118. Zhenjun Song
    First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters
    J. Mol. Model. 22, 133 (2016)
  119. Xiaofeng Li, Ligang Han, Yunshan Hou, Haiyan Yan, Ziyu Hu, Shengli Zhang
    New ultra-incompressible phases of NbB4 predicted from first principles
    Phys. Lett. A 381, 362 (2016)
  120. Peng Lv, Zhansheng Lu, Feng Yang, Yi Zhang, Xinwei Yang, Guoliang Xu, Zongxian Yang
    A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation
    Phys. Lett. A 381, 873 (2016)
  121. Meng Hu, Mengdong Ma, Zhisheng Zhao, Dongli Yu, and Julong He
    Superhard sp2–sp3 hybrid carbon allotropes with tunable electronic properties
    AIP Adv. 6, 055020 (2016)
  122. Yuwei Li, Guang Bian, and David J. Singh
    Identification and properties of the non-cubic phases of Mg2Pb
    AIP Adv. 6, 125108 (2016)
  123. Quan Li and Wei-Tao Zheng
    Theoretical design of diamondlike superhard structures at high pressure
    Chin. Phys. B. 25,7 (2016)
  124. Jin Lv, Jiang-Yan Zhang, Rui-Rui Liang and Hai-Shun Wu
    Structures, stabilities, and magnetic properties of the FenAu (n = 1−12) clusters
    Chin. Phys. B. 25,063103 (2016)
  125. Hongbo Wu, Yifeng Duan, Changming Zhao, Kun Liu, Lixia Qin
    First-Principles Investigations of Pb0.5Ba0.5TiO3 Alloys Based on Structure Predictions
    Chin. Phys. Lett. 33, 047701 (2016)
  126. Jinghe Wu and Changxin Liu
    Ground-State Structure and Physical Properties of NB2 Predicted from First Principles
    Chin. Phys. Lett. 33, 036202 (2016)
  127. Yanhua Li, CongZhong Cai, Chengjun Zhao, Yonghong Gu
    Structure determination of (Fe3O4)n+(n=1−3) clusters via DFT
    Mod. Phys. Lett. B 30, 1650239 (2016)

2015

  1. Yinwei Li, Jian Hao, Hanyu Liu, Siyu Lu, and John S. Tse
    High-energy density and superhard nitrogen-rich B-N compounds
    Phys. Rev. Lett. 115, 105502 (2015)
  2. Yinwei Li, Yanchao Wang, Chris J. Pickard, Richard J. Needs, Yi Wang, and Yanming Ma
    Metallic Icosahedron Phase of Sodium at Terapascal Pressures
    Phys. Rev. Lett. 114, 125501 (2015)
  3. Miao Zhang, Hanyu Liu, Quan Li, Bo Gao, Yanchao Wang, Hongdong Li, Changfeng Chen, and Yanming Ma
    Superhard BC3 in Cubic Diamond Structure
    Phys. Rev. Lett. 114, 015502 (2015)
  4. Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, and Francesco Mauri
    High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
    Phys. Rev. Lett. 114, 157004 (2015)
  5. Quan Li, Dan Zhou, Weitao Zheng, Yanming Ma, and Changfeng Chen
    Anomalous Stress Response of Ultrahard WBn Compounds
    Phys. Rev. Lett. 115, 180502 (2015)
  6. Wei Luo and Hongjun Xiang
    Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
    Nano Lett. 15, 3230 (2015)
  7. Jorge Botana1, Xiaoli Wang, Chunju Hou, Prof. Dadong Yan, Haiqing Lin, Yanming Ma and Maosheng Miao
    Mercury under Pressure acts as a Transition Metal: Calculated from First Principles
    Angew. Chem. Int. Edit. 127, 9412 (2015)
  8. Dr. Zhuhua Zhang, Yang Yang, Guoying Gao, Prof. Boris I. Yakobson
    Two-Dimensional Boron Monolayers Mediated by Metal Substrates
    Angew. Chem. Int. Edit. 127, 13214 (2015)
  9. Mao-sheng Miao, Xiao-li Wang, Jakoah Brgoch, Frank Spera, Matthew G. Jackson, Georg Kresse, and Hai-qing Lin
    Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure
    J. Am. Chem. Soc. 137, 14122 (2015)
  10. Li-Ming Yang, Vladimir Bačić, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz
    Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
    J. Am. Chem. Soc. 137, 2757 (2015)
  11. Ziwei Wang, Hui Wang, John S. Tse, Toshiaki Iitakad and Yanming Ma
    Stabilization of H3+ in the high pressure crystalline structure of HnCl (n = 2–7)
    Chem. Sci. 6, 522 (2015)
  12. Zeng-Hua Cai, Prineha Narang, Harry A. Atwater, Shiyou Chen, Chun-Gang Duan, Zi-Qiang Zhu and Jun-Hao Chu
    Cation-Mutation Design of Quaternary Nitride Semiconductors Lattice-Matched to GaN
    Chem. Mater. 27, 7757 (2015)
  13. Guochun Yang, Shaoqing Shi, Jinghai Yang and Yanming Ma
    Insight into the role of Li2S2 in Li-S batteries: a first-principles study
    J. Mater. Chem. A 3, 8865 (2015)
  14. Ketao Yin, Yanchao Wang, Hanyu Liu, Feng Peng and Lijun Zhang
    N2H: a novel polymeric hydronitrogen as a high energy density material
    J. Mater. Chem. A 3, 4188 (2015)
  15. Feng Peng, Yansun Yao, Hanyu Liu, and Yanming Ma
    Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material
    J. Phys. Chem. Lett. 6, 2363 (2015)
  16. Jian Lv, Yanchao Wang, Lijun Zhang, Hai-Qing Lin, Jijun Zhao and Yanming Ma
    Stabilization of Fullerene-like Boron Cages by Transition Metal Encapsulation
    Nanoscale 7, 10482 (2015)
  17. Miao Zhang, Guoying Gao, Alex Kutana, Yanchao Wang, Xiaolong Zou, John S Tse, Boris I Yakobson, Hongdong Li, Hanyu Liu and Yanming Ma
    Two-Dimensional Boron-Nitrogen-Carbon Monolayers with Tunable Direct Band Gaps
    Nanoscale 7, 12023 (2015)
  18. Jian Zhou , Shunhong Zhang , Qian Wang , Yoshiyuki Kawazoe and Purusottam Jena
    Self-assembly of metal atoms (Na, K, Ca) on graphene
    Nanoscale 7, 2352 (2015)
  19. Chuan-Zhao Zhang, Xiaoyu Kuang, Yuan-Yuan Jin, Cheng Lu, Dawei Zhou, Peifang Li, Gang Bao, and Andreas Hermann
    Prediction of Stable Ruthenium Silicides from First-principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties
    ACS Appl. Mater. Inter. 7, 26776 (2015)
  20. Pengfei Li, Rulong Zhou and Xiao Cheng Zeng
    Computational Analysis of Stable Hard Structures in the Ti–B System
    ACS Appl. Mater. Inter. 7, 15607 (2015)
  21. Meng Hu, Yilong Pan, Kun Luo, Julong He, Dongli Yu, Bo Xu
    Three dimensional graphdiyne polymers with tunable band gaps
    Carbon 91, 518 (2015)
  22. Feng Peng, Yunxia Han, Hanyu Liu, and Yansun Yao
    Exotic stable cesium polynitrides at high pressure
    Sci. Rep. 5, 16902 (2015)
  23. Dashuai Wang, Yan Yan, Dan Zhou and Yanhui Liu
    Evolution of crystal and electronic structures of magnesium dicarbide at high pressure
    Sci. Rep. 5, 17815 (2015)
  24. Xiaoli Wang, Jianfu Li, Ning Xu, Hongyang Zhu, Ziyu Hu and Li Chen
    Layered polymeric nitrogen in RbN3 at high pressures
    Sci. Rep. 5, 16677 (2015)
  25. Ya Cheng, Chao Zhang, Tingting Wang, Guohua Zhong, Chunlei Yang, Xiao-Jia Chen and Hai-Qing Lin
    Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2
    Sci. Rep. 5, 16475 (2015)
  26. Li Ping Ding, Fang Hui Zhang, Yong Sheng Zhu, Cheng Lu, Xiao Yu Kuang, Jian Lv and Peng Shao
    Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters Sci. Rep. 5, 15951 (2015)
  27. Meiguang Zhang, Haiyan Yan, Baobing Zheng, and Qun Wei
    Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system
    Sci. Rep. 5, 15481 (2015)
  28. Yuhang Zhang, Yan Li, Yanmei Ma, Yuwei Li, Guanghui Li, Xuecheng Shao, Hui Wang, Tian Cui, Xin Wang and Pinwen Zhu
    Electronic Topological Transition in Ag2Te at High-pressure
    Sci. Rep. 5, 14681 (2015)
  29. Shoutao Zhang, Yanchao Wang, Jurong Zhang, Hanyu Liu, Xin Zhong, Hai-Feng Song, Guochun Yang, Lijun Zhang, and Yanming Ma
    Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
    Sci. Rep. 5, 15433 (2015)
  30. Shubo Wei, Jianyun Wang, Shiyu Deng, Shoutao Zhang and Quan Li
    Hypervalent Iodine with Linear Chain at High Pressure
    Sci. Rep. 5, 14393 (2015)
  31. Wenwen Cui, Jingming Shi, Hanyu Liu, Yansun Yao, Hui Wang, Toshiaki Iitaka and Yanming Ma
    Hydrogen segregation and its roles in structural stability and metallization: silane under pressure
    Sci. Rep. 5, 13039 (2015)
  32. Yinwei Li, Jian Hao, Hanyu Liu, John S. Tse, Yanchao Wang and Yanming Ma
    Pressure-stabilized superconductive yttrium hydrides
    Sci. Rep. 5, 9948 (2015)
  33. Niloofar Zarifi, Hanyu Liu and John S. Tse
    Structures of the metallic and superconducting high pressure phases of solid CS2
    Sci. Rep. 5, 10458 (2015)
  34. Xinyu Zhang, Jiaqian Qin, Hanyu Liu, Shiliang Zhang, Mingzhen Ma, Wei Luo, Riping Liu and Rajeev Ahuja
    Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
    Sci. Rep. 4, 8761 (2015)
  35. Xiaofeng Li, Andreas Hermann, Feng Peng, Jian Lv, Yanchao Wang, Hui Wang and Yanming Ma
    Stable Lithium Argon compounds under high pressure
    Sci. Rep. 5, 16675 (2015)
  36. Yangfan Shao, Rui Pang, and Xingqiang Shi
    Stability of Two-Dimensional Iron Carbides Suspended across Graphene Pores: First-Principles Particle Swarm Optimization
    J. Phys. Chem. C 119, 22954 (2015)
  37. Changbo Chen, Ying Xu, Xiuping Sun, and Sihan Wang
    Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study
    J. Phys. Chem. C 119, 17039 (2015)
  38. Lailei Wu, Biao Wan, Yan Zhao, Yunkun Zhang, Hanyu Liu, Yachun Wang, Jingwu Zhang, and Huiyang Gou
    Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations
    J. Phys. Chem. C 119, 21649 (2015)
  39. Shoutao Zhang, Haixin Bi, Shubo Wei, Jianyun Wang, Quan Li, and Yanming Ma
    Crystal Structures and Electronic Properties of Cesium Xenides at High Pressures
    J. Phys. Chem. C 119, 24996 (2015)
  40. Qian Wang, Rui Pang, and Xingqiang Shi
    Molecular Precursor Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
    J. Phys. Chem. C 119, 22534 (2015)
  41. Hanyu Liu, Guoying Gao, Yinwei Li, Jian Hao, and John S Tse
    Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure
    J. Phys. Chem. C 119, 23168 (2015)
  42. Xiaoqiu Ye, Roald Hoffmann, and N. W. Ashcroft
    Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure
    J. Phys. Chem. C 119, 5614 (2015)
  43. Yu Wang, Yafei Li and Zhongfang Chen
    Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayer
    J. Mater. Chem. C 3, 9603 (2015)
  44. Gaoxue Wang, G. C. Loh, Ravindra Pandey and Shashi P. Karna
    Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Configurations
    J. Phys. Chem. C 119, 15654 (2015)
  45. Chao Zhang, Shuping Guo, Hong Jiang, Guohua Zhong, and Yuehua Su
    Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure
    J. Phys. Chem. C 119, 13465 (2015)
  46. Defang Duan, Fubo Tian, Yunxian Liu, Xiaoli Huang, Da Li, Hongyu Yu, Yanbin Ma, Bingbing Liu and Tian Cui
    Enhancement of Tc in the atomic phase of iodine-doped hydrogen at high pressures
    Phys. Chem. Chem. Phys. 17, 32335 (2015)
  47. Yanchao Wang, Hui Wang, John S. Tse, Toshiaki Iitaka and Yanming Ma
    Structural morphologies of high-pressure polymorphs of strontium hydrides
    Phys. Chem. Chem. Phys. 17, 19379 (2015)
  48. Yuanyuan Jin, George Maroulis, Xiaoyu Kuang, Liping Ding, Cheng Lu, Jingjing Wang, Jian Lv, Chuanzhao Zhang and Meng Ju
    Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3–20, Q = 0, ±1)
    Phys. Chem. Chem. Phys. 17, 13590 (2015)
  49. Weiwei Sun, Yunguo Li, Li Zhu, Yanming Ma, Igor Di Marco, Börje Johansson and Pavel Korzhavyi
    Gluing together metallic and covalent layers to form Ru2C under ambient conditions
    Phys. Chem. Chem. Phys. 17, 9730 (2015)
  50. Meng Hu, Xu Dong, Bingchao Yang, Bo Xu, Dongli Yu and Julong He
    Three-dimensional sp2-hybridized carbons consisting of orthogonal nanoribbons of graphene and net C
    Phys. Chem. Chem. Phys. 17, 13028 (2015)
  51. Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
    High-temperature superconductivity in heavily N- or B-doped graphene
    Phys. Rev. B 92, 064505 (2015)
  52. Yachun Wang, Lailei Wu, Yangzheng Lin, Qingyang Hu, Zhiping Li, Hanyu Liu, Yunkun Zhang, Huiyang Gou, Yansun Yao, Jingwu Zhang, Faming Gao, and Ho-kwang Mao
    Structures and stability of novel transition-metal (M=Co,Rh,Co and Ir) borides
    Phys. Rev. B 92, 174106 (2015)
  53. Ligang Bai, Quan Li, Serena A. Corr, Michael Pravica, Changfeng Chen, Yusheng Zhao, Stanislav V. Sinogeikin, Yue Meng, Changyong Park, and Guoyin Shen
    Pressure-induced cation-cation bonding in V2O3
    Phys. Rev. B 92, 134106 (2015)
  54. Hanyu Liu, Yansun Yao, and Dennis D. Klug
    Stable structures of He and H2O at high pressure
    Phys. Rev. B 91, 014102 (2015)
  55. Bing Huang, Houlong L. Zhuang, Mina Yoon, Bobby G. Sumpter, and Su-Huai Wei
    Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties
    Phys. Rev. B 91, 121401 (2015)
  56. Feng Peng, Yanchao Wang, Hui Wang, Yunwei Zhang, and Yanming Ma
    Stable xenon nitride at high pressures
    Phys. Rev. B 92, 094104 (2015)
  57. Yang Han and Ming Hu
    Ground state of bilayer hα-silica: mechanical and electronic properties
    Nanotechnology 26, 505702 (2015)
  58. Yan Yan, Shoutao Zhang, Yanchao Wang, Guochun Yang and Yanming Ma
    Pressure-induced structural changes and elemental dissociation of cadmium and mercury chalcogenides
    RSC Adv. 5, 104426 (2015)
  59. Naihang Deng, Wenyong Wang, Guochun Yang and Yongqing Qiu
    Structural and electronic properties of alkali metal peroxides at high pressures
    RSC Adv. 5, 104337 (2015)
  60. Bo Xiao, Jian-bo Cheng, Zhen-bo Liu, Qing-zhong Li, Wen-zuo Li, Xin Yang and Xue-fang Yu
    Beryllium decorated armchair BC2N nanoribbons: coexistence of planar tetracoordinate carbon and nitrogen moieties
    RSC Adv. 5, 73945 (2015)
  61. Xiaofeng Li, Lin Xue, Lijuan Tang and Ziyu Hu
    Pressure modulates the phase stability and physical properties of zinc nitride iodine
    RSC Adv. 5, 78754 (2015)
  62. Chunye Zhu, Haixin Bi, Shoutao Zhang, Shubo Wei and Quan Li
    Exploring the metallic phase of N2O under high pressure
    RSC Adv. 5, 65745 (2015)
  63. Jing-Jing Wang, Andreas Hermann, Xiao-Yu Kuang, Yuan-Yuan Jin, Cheng Lu, Chuan-Zhao Zhang, Meng Ju, Meng-Ting Si and Toshiaki Iitaka
    Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study
    RSC Adv. 5, 53497 (2015)
  64. Xue Jiang and Jijun Zhao
    Evolution of boron clusters in iron tetraborides under high pressure: semiconducting and ferromagnetic superhard materials
    RSC Adv. 5, 48012 (2015)
  65. Xin Zhong, Jianyun Wang, Shoutao Zhang, Guochun Yang and Yanchao Wang
    Ten-fold coordinated polymorph and metallization of TiO2 under high pressure
    RSC Adv. 5, 54253 (2015)
  66. Qian Li, Jianyun Wang, Miao Zhang, Quan Li and Yanming Ma
    Superhard-Driven Search of the Covalent Network in B3NO System
    RSC Adv. 5, 35882 (2015)
  67. Siyu Lu, Min Wu, Hanyu Liu, John S. Tse and Bai Yang
    Prediction of novel crystal structures and superconductivity of compressed HBr
    RSC Adv. 5, 45812 (2015)
  68. Meng Ju, Jian Lv, yu xiao kuang, ping li ding, Cheng Lu, Jing Jing Wang, Yuan Yuan Jin and George Maroulis
    Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n=1-8, μ=0,±1): Insights and Perspectives
    RSC Adv. 5, 6560 (2015)
  69. Meiguang Zhang, Haiyan Yan, Qun Wei and Hanyu Liu
    A new high-pressure polymeric nitrogen phase in potassium azide
    RSC Adv. 5, 11825 (2015)
  70. Qian Yan, Yuanxu WANG, Bing Wang, jueming yang and Gui Yang
    The ground-state structure and physical properties of ReB3 and IrB3 predicted from first principles
    RSC Adv. 5, 25919 (2015)
  71. Pu He, Changzeng Fan, Jian Li
    Al3Pd2, a Novel Intermetallic Compound: a first-principles study
    J. Alloy. Compd. 649, 54 (2015)
  72. Dawei Zhou, Taichao Su, Haizhen Song, Cheng Lu, Zhiguo Zhong, Zhiwen Lu, Chunying Pu
    Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure
    J. Alloy. Compd. 648. 67 (2015)
  73. X. J. Zhao, X. L. Xue, Z. X. Guo, Yu Jia, S. F. Li, Zhenyu Zhang and Y. F. Gao
    Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding
    J. Chem. Phys. 143 174302 (2015)
  74. Xiaozhen Yan, Yangmei Chen, Xiaoyu Kuang and Shikai Xiang
    Structure, stability, and superconductivity of new Xe-H compounds under high pressure
    J. Chem. Phys. 143 124310 (2015)
  75. Defang Duan, Xiaoli Huang, Fubo Tian, Yunxian Liu, Da Li, Hongyu Yu, Bingbing Liu, Wenjing Tian, and Tian Cui
    Predicted Formation of H3+ in Solid Halogen Polyhydrides at High Pressures
    J. Phys. Chem. A 119, 11059 (2015)
  76. Meng Zhang, Jianfei Zhang, Teng Gu, Hongyu Zhang, Youhua Luo and Wei Cao
    First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n=1-7)
    J. Phys. Chem. A 119, 3458 (2015)
  77. Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang, Chuanzhao Zhang, Cheng Lu, Jingjing Wang, Jian Lv, Liping Ding, and Meng Ju
    Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters
    J. Phys. Chem. A 119, 6738 (2015)
  78. Shuai Zhang, Yu Zhang, Xingqiang Yang, Cheng Lu, Genquan Li, Zhiwen Lu
    Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Sinq (n=1-10, q=0, ±1)
    J. Mater. Sci. 50, 6180 (2015)
  79. Jian Lu, Feng Hong, Wenjun Lin, Wei Ren, Yinwei Li, and Yanfa Yan
    Novel ultra-incompressible phases of Ru2C
    s27, 175505 (2015)
  80. Chad Priest, Qing Tang and Deen Jiang
    Structural Evolution of Tcn(n=4-20) Clusters from First-Principles Global Minimization
    J. Phys. Chem. A 119, 8892 (2015)
  81. Lin Cui, Meng Hu, Qianqian Wang, Bo Xu, Dongli Yu, Zhongyuan Liu, Julong He
    Prediction of novel hard Phases of Si3N4: First-principles calculations
    J. Solid State Chem. 228, 20 (2015)
  82. Haiyan Yan
    Pressure-induced structural phase transition in iron phosphide
    Comp. Mater. Sci. 107, 204 (2015)
  83. Xiaofeng Li, Yaping Tao, Jian Lv, Ziyu Hu and Zhong-Li Liu
    Pressure-induced phase transition of zinc nitride chlorine
    Comp. Mater. Sci. 106, 175 (2015)
  84. Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai
    Structural exploration and properties of (H2O)4+ cluster via ab initio in combination with particle swarm optimization method
    Chem. Phys. 452, 25 (2015)
  85. Linan Zhang, Jianfeng Jia and Haishun Wu
    Structural and electronic properties of V2Bn (n = 1–10) clusters
    Chem. Phys. 459, 131 (2015)
  86. Gangxu Gu, Gang Xiang, Jia Luo, Zhijie Tang, Xi Zhang
    The structural, electronic and magnetic properties of Ga8−xMnxAs8 clusters
    J. Magn. Magn. Mater 384, 155 (2015)
  87. Hui-Ru Lei, Jun Zhu, Yan-Jun Hao, Lin Zhang, Yu-Xin Zhao, Guo-Fu Zhan
    Pressure-induced structural phase transition, elastic and thermodynamic properties of ReC under high pressure
    Solid State Sci. 48, 49 (2015)
  88. Yanchao Wang, Jurong Zhang, Hanyu Liu, Guochun Yang
    Prediction of the Xe-He binary phase diagram at high pressures
    Chem. Phys. Lett. 640, 115 (2015)
  89. Chunying Pu, Dawei Zhou, Yuling Song, Zhuo Wang, Feiwu Zhang, Zhiwen Lu
    Phase transition and thermodynamic properties of YAg alloy from first-principles calculations
    Comp. Mater. Sci. 102, 21 (2015)
  90. Zhang Gang-Tai, Bai Ting-Ting, Yan Hai-Yan and Zhao Ya-Ru
    New crystal structure and physical properties of TcB from first-principles calculations
    Chinese. Phys. B (2015)
  91. Mingchun Lu, Miao Zhang and Hanyu Liu
    Predicted two-dimensional electrides: Lithium–carbon monolayer sheet
    Phy. Lett. A 379, 2511 (2015)
  92. Haiyan Lu, Ruizhi Qiu, Li Huang and TaoTang
    Novel R-3m phase of beryllium under high pressure
    Phy. Lett. A, 379, 2479 (2015)
  93. Cheng-Gang Li, Xiao-Wei Zhou, Ya-Nan Tang, Wei-Guang Chen, Li-Jun Pan and Xiao-Yu Kuang
    Structures, stabilities and electronic properties of CunNa (n = 1–8) clusters
    Comput. Theor. Chem. 1055, 51 (2015)
  94. Yanxing Zhang, Zongxian Yang
    Tuning the catalytic activity of Ag-Pd alloy cluster for hydrogen dissociation by controlling the Pd ratio
    Comput. Theor. Chem. 1071, 39 (2015)
  95. Jin Zhang, Jun Ren, Huixia Fu, Zijing Ding, Hui LI, Sheng Meng
    Two-dimensional silicon-carbon hybrids with a honeycomb lattice: New family for two-dimensional photovoltaic materials
    Sci. China. Phys. Mech. 58, 106801 (2015)
  96. Cai Yang, Song Hao Jia, Mao Fen Ma, Shuai Zhang , Cheng Lu , Gen Quan Li
    A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1-13)
    Eur. Phys. J. D 69, 244 (2015)
  97. Shao-feng Wang and Xiao-jun Wu
    First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets
    Chin. J. Chem. Phys. 28, 588 (2015)
  98. Jinghe Wu, changxin Liu, Ping Wang, Shuai Zhang, Gui Yang, Cheng Lu
    99. Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study
    Zeitschrift für Naturforschung A 70, 805 (2015)
  99. Lei Li, Pengfei Li, Ning Lu, Jun Dai and Xiaocheng Zeng
    Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap
    Adv. Sci. 2, 1500290 (2015)
  100. Pu Chun-Ying, Wang Li, Lü Lin-Xia, Yu Rong-Mei, He Chao-Zheng, Lu Zhi-Wen, Zhou Da-Wei
    Pressure-induced structural transition and thermodynamic properties of NbSi2 from first-principles calculations
    Acta Physica Sinica. 64, 087103(2015)
  101. Yu-Xin Zhao
    Electronic Structure, Phase Transition, and Elastic Properties of ScC under High Pressure
    J Korean Phys. Soc 67, 2070 (2015)

2014

  1. Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou and Yanming Ma
    Reactions of xenon with iron and nickel are predicted in the Earth's inner core
    Nature Chem. 6, 644 (2014)
  2. Jorge Botana and Mao-Sheng Miao
    Pressure-stabilized lithium caesides with caesium anions beyond the −1 state
    Nature Commun. 5, 4861 (2014)
  3. Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao and Yanming Ma
    Self-assembled ultrathin nanotubes on diamond (100) surface
    Nature Commun. 5, 3666 (2014)
  4. Wei Luo, Yanming Ma, Xingao Gong, and Hongjun Xiang
    Prediction of Silicon-Based Layered Structures for Optoelectronic Applications
    J. Am. Chem. Soc. 136, 15992 (2014)
  5. Qianqian Wang, Bo Xu, Jian Sun, Hanyu Liu, Zhisheng Zhao, Dongli Yu, Changzeng Fan, and Julong He
    Direct Band Gap Silicon Allotropes
    J. Am. Chem. Soc. 136, 9826 (2014)
  6. Xin Zhong, Yanchao Wang, Feng Peng, Hanyu Liu, Hui Wang, and Yanming Ma
    Pressure stabilization of the long-missing bare C6 hexagonal rings in the Binary Sesquicarbides
    Chem. Sci. 5, 3936 (2014)
  7. Guochun Yang, Yanchao Wang, and Yanming Ma
    A Stable, Magnetic, and Metallic Li3O4 Compound as a Discharge Product in a Li–Air Battery
    J. Phys. Chem. Lett. 5, 2516 (2014)
  8. Yafei Li, Yunlong Liao and Zhongfang Chen
    Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure
    Angew. Chem. Int. Edit. 53, 7248 (2014)
  9. Bing Huang, Hui-Xiong Deng, Hoonkyung Lee, Mina Yoon, Bobby G. Sumpter, Feng Liu, Sean C. Smith, and Su-Huai Wei
    Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene
    Phys. Rev. X 4, 021029 (2014)
  10. Bin Li, Guiqin Huang, Jian Sun and Zhongwen Xing
    Novel structural phases and superconductivity of iridium telluride under high pressures
    Sci. Rep. 4, 6433 (2014)
  11. Shunhong Zhang, Yawei Li, Tianshan Zhao and Qian Wang
    Robust ferromagnetism in monolayer chromium nitride
    Sci. Rep. 4, 5241 (2014)
  12. Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
    AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell
    J. Phys. Chem. Lett. 5, 2058 (2014)
  13. Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
    Porous Boron Nitride with Tunable Pore Size
    J. Phys. Chem. Lett. 5, 393 (2014)
  14. Jian Lv, Yanchao Wang, Li Zhu and Yanming Ma
    B38: An All-boron Fullerene Analogue
    Nanoscale 6, 11692 (2014)
  15. Pengfei Li , Rulong Zhou and Xiao Cheng Zeng
    The search for the most stable structures of silicon–carbon monolayer compounds
    Nanoscale 6, 11685 (2014)
  16. Yafei Li, Yunlong Liao, Paul von Ragué Schleyer and Zhongfang Chen
    Al2C monolayer: the planar tetracoordinate carbon global minimum
    Nanoscale 6, 10784 (2014)
  17. Li-chun Xu, Ruzhi Wang, Mao-Sheng Miao, Xiao-Lin Wei, Yuan-Ping Chen, Hui Yan, Woon-Ming Lau, Limin Liu and Yanming Ma
    Two Dimensional Dirac Carbon Allotropes from Graphene
    Nanoscale 6, 1113 (2014)
  18. Guoying Gao, N. W. Ashcroft, Maosheng Miao and Roald Hoffmann
    Novel Si Networks in the Ca/Si Phase Diagram under Pressure
    J. Phys. Chem. C 118, 25167 (2014)
  19. Changbo Chen, Ying Xu, Xiuping Sun, Sihang Wang and Fubo Tian
    The stability, electronic properties, and hardness of SiN2 under high pressure
    Phys. Chem. Chem. Phys. 4, 55023 (2014)
  20. Shubo Wei, Chunye Zhu, Qian Li, Yuanyuan Zhou, Quan Li and Yanming Ma
    High-Pressure Phase Transition of Cesium Chloride and Cesium Bromide
    Phys. Chem. Chem. Phys. 16 17924 (2014)
  21. Meng Hu, Yu Shu, Lin Cui, Bo Xu, Dongli Yu and Julong He
    Theoretical two-atom thick semiconducting carbon sheet
    Phys. Chem. Chem. Phys. 16 18118 (2014)
  22. Qianqian Wang, Qian Zhang, Meng Hu, Mengdong Ma,Bo Xu and Julong He
    A semiconductive superhard FeB4 phase from first-principles calculations
    Phys. Chem. Chem. Phys. 16 22008 (2014)
  23. Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
    Tailoring Li adsorption on graphene
    Phys. Rev. B 90, 205427 (2014)
  24. Xiaoli Wang, Jianfu Li, Hongyang Zhu, Li Chen and Haiqing Lin
    Polymerization of nitrogen in cesium azide under modest pressure
    J. Chem. Phys. 141, 044717 (2014)
  25. Zhen-Long Lv, Kai Xu, Yan Cheng, Xiang-Rong Chen and Ling-Cang Cai
    Ab initio investigation of the lower energy candidate structures for (H2O)5+ water cluster
    J. Chem. Phys. 141, 054309 (2014)
  26. Chun-Sheng Liu, Xiaojuan, Xiangfu Wang, Xiaohong Yan and Zhi Zeng
    Quantum-size effect on the electronic and optical properties of hybrid TiO2/Au clusters
    J. Chem. Phys. 141, 054301 (2014)
  27. Ziwei Wang, Yansun Yao, Li Zhu, Hanyu Liu, Toshiaki Iitaka, Hui Wang and Yanming Ma
    Metallization and superconductivity of BeH2 under high pressure
    J. Chem. Phys. 140, 124707 (2014)
  28. De Yu Wang, Qian Yan, Bing Wang, Yuan Xu Wang, Jueming Yang and Gui Yang
    Predicted boron-carbide compounds: A first-principles study
    J. Chem. Phys. 140, 224704 (2014)
  29. Hui Wang, K. A. LeBlanc, Bo Gao and Yansun Yao
    Thermodynamic ground state of MgB6 predicted from first principles structure search methods
    J. Chem. Phys. 140, 044710 (2014)
  30. Yinwei Li, Jian Hao, Hanyu Liu, Yanling Li, and Yanming Ma
    The metallization and superconductivity of dense hydrogen sulfide
    J. Chem. Phys. 140, 174712 (2014)
  31. Xin Tan, Fengyu Li, and Zhongfang Chen
    Metallic BSi3 Silicene and Its One-Dimensional Derivatives: Unusual Nanomaterials with Planar Aromatic D6h Six-Membered Silicon Rings
    J. Phys. Chem. C 118, 15825 (2014)
  32. Chunye Zhu, Qian Li, Yuanyuan Zhou, Miao Zhang, Shoutao Zhang and Quan Li
    Exploring High-Pressure Structures of N2CO
    J. Phys. Chem. C 118, 27252 (2014)
  33. Yi Ding and Yanli Wang
    Geometric and Electronic Structures of Two-dimensional SiC3 Compound
    J. Phys. Chem. C 118, 4509 (2014)
  34. Hui Wang, Yansun Yao, Yanling Si, Zhijian Wu, and G. Vaitheeswaran
    Hidden Thermodynamic Ground State of Calcium Diazenide
    J. Phys. Chem. C 118, 650 (2014)
  35. Meiguang Zhang, Qun Wei, Haiyan Yan, Yaru Zhao, and Hui Wang
    A Novel Superhard Tetragonal Carbon Mononitride
    J. Phys. Chem. C 118, 3202 (2014)
  36. Hong Jiang, Wei Wang, Chao Zhang, Xue-Ning Hu, Guo-Hua Zhong, Xiao-Qing Lu and Yue-Hua Su
    Phase transitions of actinium dihydride: Pressure-induced charge transfer driving effect
    Int. J. Hydrogen. Energy 39, 15827 (2014)
  37. Ainhoa Suarez-Alcubilla, Idoia G Gurtubay and Aitor Bergara
    Structural characterization of slightly boron-deficient LiB, LiB0.9 and LiB0.8, under pressure
    J. Phys.: Condens. Matter 26 475402 (2014)
  38. Meng Hu, Xiao Dong, Yilong Pan, Bo Xu, Dongli Yu and Julong He
    A metallic carbon consisting of helical carbon triangle chains
    J. Phys.: Condens. Matter 26, 235402 (2014)
  39. Bo Xiao, Xuefang Yu, Hong Hu, Yihong Ding
    Beryllium decorated armchair boron nitride nanoribbon: A new planar tetracoordinate nitride containing system with enhanced conductivity
    Chem. Phys. Lett. 608, 277 (2014)
  40. Xu Ying, Chen Changbo, Sun Xiuping
    First-principles study of high-pressure crystal structures and superconductivity of Li3Be alloy
    Comp. Mater. Sci. 88, 45 (2014)
  41. Wenwen Cui, Jingming Shi, Hanyu Liu, Cheng Lu, Hui Wang
    Novel High-pressure Crystal Structures of Boron Trifluoride
    J. Phys. Chem. Solids. 75, 1094 (2014)
  42. Jianfeng Jia, Xiaorong Li, Yanan Li, Lijuan Ma, Hai-Shun Wu
    Density functional theory investigation on the structure and stability of Sc2Bn (n = 1–10) clusters
    Comput. Theor. Chem. 1027, 128 (2014)
  43. Zhongli Liu, Lingcang Cai and Xiulu Zhang
    Novel high pressure structures and superconductivity of niobium disulfide
    J. Alloy. Compd. 610, 472 (2014)
  44. Yuehui Wang, Yachun Wang, Tiankai Yao, Hui Li, Lailei Wu, Meng Yang, Jingwu Zhang, Huiyang Gou
    Metallization and softening of B6O at high pressure
    J. Alloy. Compd. 600, 71 (2014)
  45. Gui Yang, Bao Feng Chen
    Predicted a Novel High-Pressure Superhard Boron Nitride Phase
    J. Alloy Compd. 598, 54 (2014)
  46. Zhiguo Zhang, Hanyu Liu and Miao Zhang
    Density functional theory study of neutral and singly-charged (NaBH4)n (n = 1–6) nanoclusters
    Chem. Phys. 443, 45 (2014)
  47. Yongpeng Yang, Xiangming Wu, Chuan Liu, Shiping Huang
    Superhard sp3 carbon allotrope: Ab initio calculations
    EPL 108, 46006 (2014)
  48. Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay and Aitor Bergara
    High pressure phases of different tetraboranes
    High Pressure Res. 34, 59 (2014)
  49. Yan Qian, Haiping Wua, Erjun Kan, Ruifeng Lu, Weishi Tan, Kaiming Deng
    50. A theoretical study on the structural and physical properties of the ground-state CaC Solid State Commun. 203, 10 (2014)
  50. Jing He Wu and Gui Yang
    Phase stability and physical properties of technetium borides: A first-principles study
    Comput. Mater. Sci. 82, 86 (2014)
  51. Chen Yuan-Zheng, Zhou Mi, Sun Mei-Jiao, Li Zuo-Wei, Sun Cheng-Lin
    High-pressure-activated carbon tetrachloride decomposition
    Chin. Phys. B 23, 023302 (2014)
  52. Pu Chun-Ying, Zhou Da-Wei, Bao Dai-Xiao, Lu Cheng, Jin Xi-Lian, Su Tai-Chao, Zhang Fei-Wu
    Elastic and thermodynamic properties of vanadium nitride under pressure and effect of metallic bonding on its hardness
    Chin. Phys. B 23, 026201 (2014)
  53. Dongxu Li, Jiancheng Shi, Mengling Lai, Rongkai Li, Dongli Yu
    First-principle calculations on the structural and electronic properties of hard C11N4
    Physica B: Condens Matter 449, 90 (2014)
  54. Cai Cheng, Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai
    A possible superhard orthorhombic carbon
    Diam. Relat. Mater. 43, 49 (2014)

2013

  1. Mao-sheng Miao
    Caesium in high oxidation states and as a p-block element
    Nature Chem. 5, 846 (2013)
  2. S. F. Li, X. J. Zhao, X. S. Xu, Y. F. Gao, and Zhenyu Zhang
    Stacking Principle and Magic Sizes of Transition Metal Nanoclusters Based on Generalized Wulff Construction
    Phys. Rev. Lett. 111, 115501 (2013)
  3. Quan Li, Dan Zhou, Weitao Zheng, Yanming Ma, and Changfeng Chen
    Global structural optimization of tungsten borides
    Phys. Rev. Lett. 110, 136403 (2013)
  4. Cheng Lu, Maosheng Miao, and Yanming Ma
    Structural Evolution of Carbon Dioxide under High Pressure
    J. Am. Chem. Soc. 135, 14167 (2013)
  5. Guoying Gao, N. W. Ashcroft and Roald Hoffmann
    The Unusual and the Expected in the Si/C Phase Diagram
    J. Am. Chem. Soc. 135, 11651 (2013)
  6. Liu-Jiang Zhou, Yong-Fan Zhang, and Li-Ming Wu
    SiC2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells
    Nano Lett. 13, 5431 (2013)
  7. Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
    Unusual Metallic Microporous Boron Nitride Networks
    J. Phys. Chem. Lett. 4, 3484 (2013)
  8. Jun Dai, Yu Zhao, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
    Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon
    J. Phys. Chem. Lett. 4, 561 (2013)
  9. Guoying Gao, Roald Hoffmann, N. W. Ashcroft, Hanyu Liu, Aitor Bergara, and Yanming Ma
    Theoretical study of the ground-state structures and properties of niobium hydrides under pressure
    Phys. Rev. B 88, 184104 (2013)
  10. Thomas Scheler, Feng Peng, Christophe L. Guillaume, Ross T. Howie, Yanming Ma, and Eugene Gregoryanz
    Nanocrystalline tungsten hydrides at high pressures
    Phys. Rev. B 87, 184117 (2013)
  11. Hong X. Song, Lei Liu, Hua Y. Geng, and Q. Wu
    First-principle study on structural and electronic properties of CeO2 and ThO2 under high pressures
    Phys. Rev. B 87, 184103 (2013)
  12. Xinxin Zhang, Yanchao Wang, Jian Lv, Chunye Zhu, Qian Li, Miao Zhang, Quan Li and Yanming Ma
    First-principles structural design of superhard materials
    J. Chem. Phys. 138, 114101 (2013)
  13. Xiaoli Wang, Jianfu Li, Jorge Botana, Meiguang Zhang, Hongyang Zhu, Li Chen, Hongmei Liu, Tian Cui and Maosheng Miao
    Polymerization of nitrogen in lithium azide
    J. Chem. Phys. 139, 164710 (2013)
  14. Lin Cui, Qianqian Wang, Bo Xu, Dongli Yu, Zhongyuan Liu, Yongjun Tian, and Julong He
    Prediction of Novel SiCN Compounds: First-Principles Calculations
    J. Phys. Chem. C 117, 21943 (2013)
  15. Chen Yuanzheng, Feng Peng, Yan Yan, Wang Ziwei, Chenglin Sun, and Yanming Ma
    Exploring High Pressure Lithium Beryllium Hydrides: A New Chemical Perspective
    J. Phys. Chem. C 117, 13879 (2013)
  16. Guangtao Liu, Li Zhu, Yanmei Ma, Chuanlong Lin, Jing Liu, and Yanming Ma
    Stabilization of 9/10-Fold Structure in Bismuth Selenide at High Pressures
    J. Phys. Chem. C 117, 10045 (2013)
  17. Yexin Feng, Xiaolong Yao, Mei Wang, Zhenpeng Hu, Xiaoguang Luo, Hui-Tian Wang, and Lixin Zhang
    The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis
    J. Chem. Phys. 138, 164706 (2013)
  18. Maosheng Miao, Jakoah Brgoch, Aditi Krishnapriyan, Abby Goldman, Joshua A. Kurzman, and Ram Seshadri
    On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A = K, Rb, Cs)
    Inorg. Chem. 52, 8183 (2013)
  19. Xinyu Zhang, Jiaqian Qin, Xiaowei Sun, Yanan Xue, Mingzhen Ma and Riping Liu
    First-principles structural design of superhard material of ZrB4
    Phys. Chem. Chem. Phys. 15, 20894 (2013)
  20. Miao Zhang, Hanyu Liu, Yonghui Du, Xinxin Zhang, Yanchao Wang and Quan Li
    Orthorhombic C32: a novel superhard sp3 carbon allotrope
    Phys. Chem. Chem. Phys. 15, 14120 (2013)
  21. Bing Wang, De Yu Wang, Zhenxiang Cheng, Xiaolin Wang, Yuan Xu Wang
    Phase Stability and Elastic Properties of Chromium Borides with Various Stoichiometries
    ChemPhysChem 14, 1245 (2013)
  22. Dan Zhou, Quan Li, Yanming Ma, Qiliang Cui, and Changfeng Chen
    Unraveling Convoluted Structural Transitions in SnTe at High Pressure
    J. Phys. Chem. C 117, 5352 (2013)
  23. Yuanzheng Chen, Xiaoxiang Xi, Wai-Leung Yim, Feng Peng, Yanchao Wang, Hui Wang, Yanming Ma, Guangtao Liu, Chenglin Sun, Chunli Ma, Zhiqiang Chen, and H. Berger
    High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI
    J. Phys. Chem. C 117, 25677 (2013)
  24. Meiguang Zhang, Haiyan Yan, Qun Wei, and Hui Wang
    Exploration on pressure-induced phase transition of cerium mononitride from first-principles calculations
    Appl. Phys. Lett. 102, 231901 (2013)
  25. Yachun Wang, Tiankai Yao, Limin Wang, Jinlei Yao, Hui Li, Jingwu Zhang and Huiyang Gou
    Structural and Relative Stabilities, Electronic Properties and Possible Reactive Routing of Osmium and Ruthenium Borides from First-principles Calculations
    Dalton Trans. 42, 7041 (2013)
  26. Yachun Wang, Tiankai Yao, Jinlei Yao, Jingwu Zhang and Huiyang Gou
    Does the real ReN2 with MoS2 structure?
    Phys. Chem. Chem. Phys. 15, 183 (2013)
  27. Xiaoli Wang and Jianfu Li
    The new phase of HgF2 at high pressure
    Europhys. Lett. 102, 36002 (2013)
  28. Guoying Gao, Aitor Bergara, Guangtao Liu, and Yanming Ma
    Pressure Induced Phase Transitions in TiH2
    J. Appl. Phys. 113, 103512 (2013)
  29. Haiyan Yan, Chunsheng Dou, Meiguang Zhang, and Hui Wang
    Hexagonal high-pressure phase of tantalum mononitride predicted from first principles
    J. Appl. Phys. 113, 083502 (2013)
  30. Bing Wang, De Yu Wang, Yuan Xu Wang
    A new hard phase of ReB4 predicted from first principles
    J. Alloy Compd. 573, 20 (2013)
  31. Yufeng Zhang and Lei Wang
    Prediction of a Superhard Material: B4C4
    J. Phys. Soc. Jpn. 82, 073702 (2013)
  32. Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang
    Universal ground state hexagonal phases and mechanical properties of stoichiometric transition metal tetraborides: TMB4 (TM = W, Tc, and Re)
    Comp. Mater. Sci. 68, 371 (2013)
  33. Jianfu Li, Xiaoli Wang, Ning Xu, Daoyong Li, Dongchao Wang and Li Chen
    Pressure-induced polymerization of nitrogen in potassium azides
    Europhys. Lett. 104, 16005 (2013)
  34. Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang and Zhijian Wu
    Novel high-pressure phase with pseudo-benzene "N6" molecule of LiN3
    Europhys. Lett. 101, 26004 (2013)
  35. Meiguang Zhang, Ketao Yin, Xinxin Zhang, Hui Wang, Quan Li, Zhijian Wu
    Structural and electronic properties of sodium azide at high pressure: A first principles study
    Solid State Commun. 161, 13 (2013)
  36. Xiao-Lin Wei, Li-Chun Xu, Yuan-Ping Chen, Li-Min Liu
    Structural and electronic properties of BaCrO4 at high-pressures
    Solid State Commun. 155, 45 (2013)
  37. Yan Qian, Haiping Wu, Yuzhen Liu, Jian Lu, Ruifeng Lu, Weishi Tan, Kaiming Deng, Chuanyun Xiao, Gang Lu
    Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations
    Solid State Commun. 170, 24 (2013)
  38. Bing Wang, Guang Biao Zhang, Yuan Xu Wang
    Predicted crystal structures of molybdenum under high pressure
    J. Alloy Compd. 556, 116 (2013)
  39. Gang-Tai Zhang, Ting-Ting Bai, Ya-Ru Zhao and Cheng Lu
    Ground-state structure determination and mechanical properties of palladium seminitride
    Chinese Phys. B 22, 116104 (2013)

2012

  1. Xiaoli Wang, Yanchao Wang, Maosheng Miao, Xin Zhong, Jian Lv, Tian Cui, Jianfu Li, Li Chen, Chris J. Pickard, and Yanming Ma
    Cagelike Diamondoid Nitrogen at High Pressures
    Phys. Rev. Lett. 109, 175502 (2012)
  2. Feng Peng, Maosheng Miao, Hui Wang, Quan Li, and Yanming Ma
    Predicted lithium-boron compounds under high pressure
    J. Am. Chem. Soc. 134, 18699 (2012)
  3. Xiaojun Wu, Jun Dai, Yu Zhao, Zhiwen Zhuo, Jinlong Yang, and Xiao Cheng Zeng
    Two-Dimensional Boron Monolayer Sheets
    ACS Nano 6, 7443 (2012)
  4. Zhisheng Zhao, Fei Tian, Xiao Dong, Quan Li, Qianqian Wang, Hui Wang, Xin Zhong, Bo Xu, Dongli Yu, Julong He, Hui-Tian Wang, Yanming Ma, and Yongjun Tian
    Tetragonal Allotrope of Group 14 Elements
    J. Am. Chem. Soc. 134, 12362 (2012)
  5. Hui Wang, John S. Tse, Kaori Tanaka, Toshiaki Iitaka, and Yanming Ma
    Superconductive sodalite-like clathrate calcium hydride at high pressures
    Proc. Natl. Acad. Sci. USA 109, 6463 (2012)
  6. Li Zhu, Ziwei Wang, Yanchao Wang, Guangtian Zou, Ho-kwang Mao, and Yanming Ma
    Spiral chain O4 form of dense oxygen
    Proc. Natl. Acad. Sci. USA 109, 751 (2012)
  7. Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, and Roald Hoffmann
    LiB and its boron-deficient variants under pressure
    Phys. Rev. B 86, 144110 (2012)
  8. Xiao Yu, Lanlan Li, Xue-Wen Xu, and Cheng-Chun Tang
    Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm
    J. Phys. Chem. C 116, 20075 (2012)
  9. Quan Li, Hanyu Liu, Dan Zhou, Weitao Zheng, Zhijian Wu and Yanming Ma
    A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2
    Phys. Chem. Chem. Phys. 14, 13081 (2012)
  10. Xiaoli Wang
    Polymorphic phases of sp3-hybridized superhard CN
    J. Chem. Phys. 137, 184506 (2012)
  11. Peifang Li, Guoying Gao, and Yanming Ma
    Modulated structure and molecular dissociation of solid chlorine at high pressures
    J. Chem. Phys. 137, 064502 (2012)
  12. Hanyu Liu, Hui Wang, and Yanming Ma
    Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen
    J. Phys. Chem. C 116, 9221 (2012)
  13. Hua Y. Geng, Hong X. Song, J. F. Li, Q. Wu
    High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations
    J. Appl. Phys. 111, 063510 (2012)
  14. Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, Kaiming Deng, Yan Qian
    S doping effect on the properties of double perovskite La2FeMoO6
    Appl. Phys. Lett. 100, 132404 (2012)
  15. H. J. Xiang, B. Huang, Z. Y. Li, S.-H. Wei, J. L. Yang, and X. G. Gong
    Ordered Semiconducting Nitrogen-Graphene Alloys
    Phys. Rev. X 2, 011003 (2012)
  16. Hong X. Song, Hua Y. Geng, and Q. Wu
    Pressure-induced group-subgroup phase transitions and post-cotunnite phases in actinide dioxides
    Phys. Rev. B 85, 064110 (2012)
  17. Xinxin Zhang , Yanchao Wang and Yanming Ma
    High pressure structures of '111' type iron-based superconductors predicted from first-principles
    Phys. Chem. Chem. Phys. 14, 15029 (2012)
  18. Meiguang Zhang, Haiyan Yan, Gangtai Zhang, Hui Wang
    Ultra-incompressible Orthorhombic Phase of Osmium Tetraboride (OsB4) Predicted from First Principles
    J. Phys. Chem. C 116, 4293 (2012)
  19. De Yu Wang, Bing Wang, and Yuan Xu Wang
    New Crystal Structures of IrB and IrB2: First-Principles Calculations
    J. Phys. Chem. C 116, 21961 (2012)
  20. Xiaoguang Luo, Li-Min Liu, Zhenpeng Hu, Weihua Wang, Wen-Xiong Song, Feifei Li, Shi-jin Zhao, Hui Liu, Hui-Tian Wang, and Yongjun Tian
    2D Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices
    J. Phys. Chem. Lett. 3, 3373 (2012)
  21. Yunlong Liao, Clara Leticia Cruz, Paul von Ragué Schleyer and Zhongfang Chen
    Many M©Bn boron wheels are local, but not global minima
    Phys. Chem. Chem. Phys. 14, 14898 (2012)
  22. Meng Hu, Fei Tian, Zhisheng Zhao, Quan Huang, Bo Xu, Li-Min Wang, Hui-Tian Wang, Yongjun Tian, and Julong He
    Exotic Cubic Carbon Allotropes
    J. Phys. Chem. C 116, 24233 (2012)
  23. Guoying Gao, Hui Wang, Li Zhu, and Yanming Ma
    Pressure-Induced Formation of Noble Metal Hydrides
    J. Phys. Chem. C 116, 1995 (2012)
  24. Xin Chen and Yanming Ma
    High-Pressure Structures and Metallization of Sodium Chloride
    Europhys. Lett. 100, 26005 (2012)
  25. Yinwei Li, Jian Hao, Ying Xu
    Predicting hard metallic osmium–carbon compounds under high pressure
    Phys. Lett. A 376, 3575 (2011)
  26. Daisuke Nishio-Hamane, Meiguang Zhang, Takehiko Yagi, and Yanming Ma
    High-pressure and high-temperature phase transitions in FeTiO3 and a new dense FeTi3O7 structure
    Am. Mineral. 97, 568 (2012)
  27. Yan Qian, Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, and Kaiming Deng
    Effect of high-pressure on the electronic and magnetic properties in double perovskite oxide Sr2FeMoO6
    J. Appl. Phys. 112, 103712 (2012)
  28. Meiguang Zhang, Haiyan Yan, Qun Wei, and Hui Wang
    Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations
    J. Appl. Phys. 112, 013522 (2012)
  29. Fei Tian, Xiao Dong, Zhisheng Zhao, Julong He, Hui-Tian Wang
    Superhard F-carbon predicted by ab initio particle-swarm optimization methodology
    J. Phys.: Condens. Matter 24, 165504 (2012)
  30. Yanmei Ma, Guangtao Liu, Pinwen Zhu, Hui Wang, Xin Wang, Qiliang Cui, Jing Liu, and Yanming Ma
    Determinations of the high-pressure crystal structures of Sb2Te3
    J. Phys.: Condens. Matter 24, 475403 (2012)
  31. Quan Li, Dan Zhou, Hui Wang, Wanjin Chen, Baojia Wu, Zhijian Wu and Weitao Zheng
    Crystal and electronic structures of superhard B2CN : An ab initio study
    Solid State Commun. 152, 71 (2012)
  32. Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, Kaiming Deng, Yan Qian
    Theoretical search for half-metallic material: YMnS3
    Solid State Commun. 152, 288 (2012)
  33. Meiguang Zhang, Haiyan Yan, Gangtai Zhang, Qun Wei, Hui Wang
    Tetragonal high-pressure phase of InI predicted from first principles
    Physica B 407, 398 (2012)
  34. Huan-Huan Liu, Yan-Hui Liu
    High-pressure structures of InBi predicted by particle swarm optimization algorithm
    Chinese Phys. B 21, 026102 (2012)
  35. Meiguang Zhang, Haiyan Yan, Gangtai Zhang and Hui Wang
    The ground-state structure and physical properties of RuC: first-principles calculations
    Chinese Phys. B 21, 76103 (2012)

2010-2011

  1. Yanchao Wang, Hanyu Liu, Jian Lv, Li Zhu, Hui Wang and Yanming Ma
    High pressure partially ionic phase of water ice
    Nature Commun. 2, 563 (2011)
  2. Zhisheng Zhao, Bo Xu, Xiang-Feng Zhou, Li-Min Wang, Bin Wen, Julong He, Zhongyuan Liu, Hui-Tian Wang, and Yongjun Tian
    Novel Superhard Carbon: C-Centered Orthorhombic C8
    Phys. Rev. Lett. 107, 215502 (2011)
  3. Li Zhu, Hui Wang, Yanchao Wang, Jian Lv, Yanmei Ma, Qiliang Cui, Yanming Ma and Guangtian Zou
    Substitutional Alloy of Bi and Te at High Pressure
    Phys. Rev. Lett. 106, 145501 (2011)
  4. Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
    Predicted novel high-pressure phases of lithium
    Phys. Rev. Lett. 106, 015503 (2011)
  5. Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong, and Hongjun Xiang
    Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
    J. Am. Chem. Soc. 133, 16285 (2011)
  6. Zhisheng Zhao, Bo Xu, Li-Min Wang, Xiang-Feng Zhou, Julong He, Zhongyuan Liu, Hui-Tian Wang, Yongjun Tian
    Three Dimensional Carbon-Nanotube Polymers
    ACS Nano 5, 7226 (2011)
  7. Guoying Gao, Hui Wang, Aitor Bergara, Yinwei Li, Guangtao Liu, and Yanming Ma
    Metallic and superconducting gallane under high pressure
    Phys. Rev. B 84, 064118 (2011)
  8. Qianqian Wang, Zhisheng Zhao, Lifang Xu, Li-Min Wang, Dongli Yu, Yongjun Tian, Julong He
    Novel High-Pressure Phase of RhB: First-Principles Calculations
    J. Phys. Chem. C 115, 19910 (2011)
  9. Zhisheng Zhao, Xiang-Feng Zhou, Li-Min Wang, Bo Xu, Julong He, Zhongyuan Liu, Hui-Tian Wang, Yongjun Tian
    Universal Phase Transitions of B1-Structured Stoichiometric Transition Metal Carbides
    Inorg. Chem. 50, 9266 (2011)
  10. Hanyu Liu, Quan Li, Li Zhu, Yanming Ma
    Superhard and superconductive polymorphs of diamond-like BC3
    Phys. Lett. A 375, 771 (2011)
  11. Lifang Xu, Zhisheng Zhao, Qianqian Wang, Li-Min Wang, Bo Xu, Julong He, Yongjun Tian
    Prediction of a superconductive superhard material: Diamond-like BC7
    J. Appl. Phys. 110, 013501 (2011)
  12. Yinwei Li, Quan Li, Yanming Ma
    B2CO: A potential superhard material in the B-C-O system
    Europhys. Lett. 95, 66006 (2011)
  13. Hanyu Liu, Quan Li, Li Zhu, Yanming Ma
    Superhard polymorphs of diamond-like BC7
    Solid State Commun. 115, 716 (2011)
  14. Guangtao Liu, Hui Wang, Yanmei Ma, Yanming Ma
    Phase transition of cadmium fluoride under high pressure
    Solid State Commun. 151, 1899 (2011)
  15. Peifang Li, Guoying Gao, Yanchao Wang, and Yanming Ma
    Crystal Structures and Exotic Behavior of Magnesium under Pressure
    J. Phys. Chem. C 114, 21745 (2010)