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:

CALYPSO Method Review:

Publications from the use of CALYPSO :

2017

  1. Xuelong Wang, Ruijuan Xiao, Hong Li, and Liquan Chen
    Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles
    Phys. Rev. Lett. 118, 195901 (2017)
  2. 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)
  3. 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 (2017)
  4. 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)
  5. Jie Liu, Tianshan Zhao, Shunhong Zhang, Qian Wang
    A New Metallic Carbon Allotrope with High Stability and Potential for Lithium Ion Battery Anode Material
    Nano Energy 38, 263 (2017)
  6. Yunwei Zhang, Hui Wang, Yanchao Wang, Lijun Zhang, and Yanming Ma
    Computer-Assisted Inverse Design of Inorganic Electrides
    Phys. Rev. X 7, 011017 (2017)
  7. 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)
  8. 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)
  9. Chunsheng Liu, Haohao Zhu, Xiaojuan Ye, and Xiaohong Yan
    Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons
    Nanoscale 9, 5854 (2017)
  10. 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)
  11. 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)
  12. Jingming Shi, Tiago F. T. Cerqueira, Wenwen Cui, Fernando Nogueira, Silvana Botti, and Miguel A. L. Marques
    High-throughput search of ternary chalcogenides for p-type transparent electrodes
    Sci. Rep. 7, 43179 (2017)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. 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)
  18. 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)
  19. 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)
  20. 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 (2017)
  21. 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. (2017)
  22. 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. (2017)
  23. 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. (2017)
  24. 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)
  25. 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)
  26. Shoutao Zhang, Fei Li, Haiyang Xu, and Guochun Yang
    Pressure-Induced Stable Beryllium Peroxide
    Inorg. Chem. 56, 5233 (2017)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. Meiling Xu, Sheng Wang and Hui Wang
    Anatase (001)-1 x 4 reconstructed surface and its reactivity
    Phys. Chem. Chem. Phys. (2017)
  34. 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)
  35. 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)
  36. 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)
  37. 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)
  38. 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)
  39. Rulong Zhou, Jun Dai, and XiaoCheng Zeng
    Structural, electronic and mechanical properties of sp3-hybridized BN phases
    Phys. Chem. Chem. Phys. 19, 9923 (2017)
  40. Jian Zhou, and Puru Jena
    Two-dimensional topological crystalline quantum spin Hall effect in transition metal intercalated compounds
    Phys. Rev. B 95, 081102 (2017)
  41. 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 (2017)
  42. 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)
  43. 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)
  44. 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)
  45. 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)
  46. 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)
  47. 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)
  48. 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)
  49. 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)
  50. Yuhang Zhang, Liyan Song, Xuecheng Shao, Yan Li, Pinwen Zhu, Huailiang Xu, Junyou Yang
    Pressure-induced electronic topological transitions in the chargedensity-wave material In4Se3
    J. Alloy. Compd. 715, 237 (2017)
  51. C.G.Tan, P.Zhou, J.G.Lin, L.Z.Sun
    Prediction of two-dimensional BiSb with puckered structure
    Phys. Status Solidi RRL 1700051 (2017)
  52. Lingquan Zhao, Xin Qu, Yanchao Wang, Jian Lv, Lijun Zhang, Ziyu Hu, Guangrui Gu, Yanming Ma
    Effects of manganese doping on the structure evolution of small-sized boron clusters.
    J. Phys. Condens. Matter (2017)
  53. 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)
  54. 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)
  55. 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)
  56. Zhen Liu, Jorge Botana, Maosheng Miao, and Dadong Yan
    Unexpected Xe anions in XeLin intermetallic compounds
    EPL (Europhysics Lett.) 117, 26002 (2017)
  57. 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)
  58. 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)
  59. 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)
  60. 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. (2017)
  61. 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 0, 1775001 (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. Yalong Jiao, Fengxian Ma, Prof.John Bell, Dr.Ante Bilic, Prof.Aijun Du
    Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties
    Angew. Chem. Int. Edit. 55, 10292 (2016)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. 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)
  18. 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)
  19. Hanyu Liu, Ivan I. Naumov, and Russell J. Hemley
    Dense Hydrocarbon Structures at Megabar Pressures
    J. Phys. Chem. Lett. 7, 4218 (2016)
  20. 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)
  21. 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)
  22. 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)
  23. Gaoxue Wang, Ravindra Pandey and Shashi P. Karna
    Carbon phosphide monolayers with superior carrier mobility
    Nanoscale 8, 8819 (2016)
  24. 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)
  25. 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)
  26. 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)
  27. Shoutao Zhang, Yanchao Wang, Guochun Yang, and Yanming Ma
    Silicon Framework-based Lithium Silicides at High Pressures
    ACS Appl. Mater. Inter. 8, 16761 (2016)
  28. 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)
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. 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)
  34. Cunzhi Zhang, Shunhong Zhang, Qian Wang
    Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
    Sci. Rep. 6, 29531 (2016)
  35. 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)
  36. 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)
  37. 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)
  38. 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)
  39. 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)
  40. 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)
  41. 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)
  42. Jakoah Brgoch, and Martin Hermus
    Pressure-Stabilized Ir in a Superconducting Potassium Iridide
    J. Phys. Chem. C 120, 20033 (2016)
  43. U. Kushan Wijewardena, Shirnece E. Brown, and Xiaoqian Wang
    Epoxy-Carbonyl Conformation of Graphene Oxides
    J. Phys. Chem. C 120, 22739 (2016)
  44. 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)
  45. 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)
  46. 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)
  47. Jiajia Li, Yuewen Mu, Xinxin Tian, Caixia Yuan, Yanbo Wu, Qiang Wang, Debao Li, Zhixiang Wang, and Sidian Li
    Zigzag Double‐Chain C‐Be Nanoribbon Featuring Planar Pentacoordinate Carbon and Ribbon Aromaticity
    J. Mater. Chem. C 5, 408 (2016)
  48. 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)
  49. 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)
  50. 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)
  51. 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)
  52. 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)
  53. 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)
  54. 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)
  55. 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)
  56. 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)
  57. Xiaofeng Li and Ziyu Hu
    Phase diagram and Superconductivity of Compressed Zirconium Hydrides
    Phys. Chem. Chem. Phys. 19,3538 (2016)
  58. Haidi Wang, Xingxing Li, Zhao Liu and Jinlong Yang
    ψ-phosphorene: a new allotrope of phosphorene
    Phys. Chem. Chem. Phys. 19,2402 (2016)
  59. 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)
  60. 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)
  61. 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)
  62. Shoutao Zhang, Li Zhu, Hanyu Liu, and Guochun Yang
    Structure and Electronic Properties of Fe2SH3 Compound under High Pressure
    Inorg. Chem. 55,11434 (2016)
  63. Xiaofeng Li and Junyi Du
    Unexpected superhard phases of Niobium Triborides: first-principles calculations
    RSC Adv. 6, 49214 (2016)
  64. 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)
  65. 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)
  66. 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)
  67. 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)
  68. Lihua Yang, Yu Zhang, Jun Wang, Yiding Wang and William Yu
    Pressure-induced phase transitions of lead iodide
    RSC Adv. 6, 84604 (2016)
  69. 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)
  70. 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)
  71. 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)
  72. 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)
  73. 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)
  74. 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)
  75. 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)
  76. 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)
  77. 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)
  78. 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)
  79. 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)
  80. 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)
  81. 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)
  82. 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)
  83. 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)
  84. 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)
  85. Hui Wang, Yanchao Wang, Jian Lv, Quan Li, Lijun Zhang, Yanming Ma
    CALYPSO structure prediction method and its wide application
    Comp. Mater. Sci. 112, 406 (2016)
  86. Chao Liu, Meng Hu, Kun Luo, Lin Cui, Dongli Yu, Zhisheng Zhao, Julong He
    Novel high-pressure phases of AIN:A first-principles study
    Comp. Mater. Sci. 117, 496 (2016)
  87. 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)
  88. 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)
  89. 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)
  90. 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)
  91. Xiaofeng Li, Yaping Tao, Feng Peng
    Pressure and temperature induced phase transition in WB4: A first principles study
    J. Alloy. Compd. 687, 579 (2016)
  92. 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)
  93. 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)
  94. 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)
  95. 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)
  96. 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)
  97. Qun Wei, Quan Zhang, Haiyan Yan, and Meiguang Zhang
    Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride
    Materials 9, 840 (2016)
  98. Haiyan Yan, Xingming Han and Baobing Zheng
    Pressure-Induced Phase Transition and Mechanical Properties of Mg2Sr Intermetallics
    Materials 9, 902 (2016)
  99. 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)
  100. 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)
  101. 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)
  102. 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)
  103. 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)
  104. 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)
  105. 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)
  106. 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)
  107. 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)
  108. 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)
  109. Radi A. Jishi and Marcus A. Lucas
    ZnSnS3: Structure Prediction, Ferroelectricity, and Solar Cell Applications
    Int. J. Photoenergy. 2016, 9 (2016)
  110. Hongman Ma, Jing Wang, Huiyan Zhao, Dongbo Zhang, Ying Liu
    Structural Prediction for Scandium Carbide Monolayer Sheet
    Chem. Phys. Lett. 660, 238 (2016)
  111. Meiguang Zhang
    The high-pressure semiconducting phase of LiBC
    Europhys. Lett. 114, 16001 (2016)
  112. 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)
  113. Zhenjun Song
    First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters
    J. Mol. Model. 22, 133 (2016)
  114. 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)
  115. 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)
  116. Yuwei Li, Guang Bian, and David J. Singh
    Identification and properties of the non-cubic phases of Mg2Pb
    AIP Adv. 6, 125108 (2016)
  117. Jinghe Wu, Changxin Liu
    Ground-State Structure and Physical Properties of NB2 Predicted from First Principles
    Chin. Phys. Lett. 33, 036202 (2016)
  118. 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)
  119. Jinghe Wu and Changxin Liu
    Ground-State Structure and Physical Properties of NB2 Predicted from First Principles
    Chin. Phys. Lett. 33, 036202 (2016)
  120. 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. 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)
  36. 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)
  37. Qian Wang, Rui Pang, and Xingqiang Shi
    Molecular Precursor Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
    J. Phys. Chem. C 119, 22534 (2015)
  38. 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)
  39. 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)
  40. 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)
  41. Changbo Chen, Ying Xu, Xiuping Sun and Sihan Wang
    Novel Superconducting Phase of HCl and HBr Under High Pressure: An Ab Initio Study
    J. Phys. Chem. C 119, 17039 (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. 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)
  52. 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)
  53. Hanyu Liu, Yansun Yao, and Dennis D. Klug
    Stable structures of He and H2O at high pressure
    Phys. Rev. B 91, 014102 (2015)
  54. 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)
  55. Feng Peng, Yanchao Wang, Hui Wang, Yunwei Zhang, and Yanming Ma
    Stable xenon nitride at high pressures
    Phys. Rev. B 92, 094104 (2015)
  56. Yang Han and Ming Hu
    Ground state of bilayer hα-silica: mechanical and electronic properties
    Nanotechnology 26, 505702 (2015)
  57. 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)
  58. 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)
  59. 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)
  60. 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)
  61. 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)
  62. 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)
  63. 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)
  64. 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)
  65. 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)
  66. 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)
  67. 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)
  68. Meiguang Zhang, Haiyan Yan, Qun Wei and Hanyu Liu
    A new high-pressure polymeric nitrogen phase in potassium azide
    RSC Adv. 5, 11825 (2015)
  69. 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)
  70. Pu He, Changzeng Fan, Jian Li
    Al3Pd2, a Novel Intermetallic Compound: a first-principles study
    J. Alloy. Compd. 649, 54 (2015)
  71. 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)
  72. 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)
  73. 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)
  74. 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)
  75. 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)
  76. 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)
  77. 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)
  78. Jian Lu, Feng Hong, Wenjun Lin, Wei Ren, Yinwei Li, and Yanfa Yan
    Novel ultra-incompressible phases of Ru2C
    J. Phys.: Condens. Matter 27, 175505 (2015)
  79. 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)
  80. 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)
  81. Haiyan Yan
    Pressure-induced structural phase transition in iron phosphide
    Comp. Mater. Sci. 107, 204 (2015)
  82. 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)
  83. 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)
  84. 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)
  85. 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)
  86. 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)
  87. 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)
  88. Mingchun Lu, Miao Zhang and Hanyu Liu
    Predicted two-dimensional electrides: Lithium–carbon monolayer sheet
    Phy. Lett. A 379, 2511 (2015)
  89. 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)
  90. 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)
  91. 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)
  92. 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)
  93. A. Li-Ta, Zhang Yu, Bai Jian-Ping, Zhang Shuai, Li Gen-Quan, Chen Shan-Jun, Tian Yong-Hong
    heoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+(n =1-5) Clusters
    Zeitschrift für Naturforschung A 71, 45 (2015)
  94. Jinghe Wu, changxin Liu, Ping Wang, Shuai Zhang, Gui Yang, Cheng Lu
    Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study
    Zeitschrift für Naturforschung A 70, 805 (2015)
  95. 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)

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. 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)
  19. 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)
  20. 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)
  21. Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
    Tailoring Li adsorption on graphene
    Phys. Rev. B 90, 205427 (2014)
  22. 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)
  23. 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)
  24. 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)
  25. 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)
  26. 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)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. Yi Ding and Yanli Wang
    Geometric and Electronic Structures of Two-dimensional SiC3 Compound
    J. Phys. Chem. C 118, 4509 (2014)
  32. 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)
  33. Meiguang Zhang, Qun Wei, Haiyan Yan, Yaru Zhao, and Hui Wang
    A Novel Superhard Tetragonal Carbon Mononitride
    J. Phys. Chem. C 118, 3202 (2014)
  34. 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)
  35. 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)
  36. 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)
  37. 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)
  38. 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)
  39. 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)
  40. 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)
  41. Gui Yang, Bao Feng Chen
    Predicted a Novel High-Pressure Superhard Boron Nitride Phase
    J. Alloy Compd. 598, 54 (2014)
  42. 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)
  43. Yongpeng Yang, Xiangming Wu, Chuan Liu, Shiping Huang
    Superhard sp3 carbon allotrope: Ab initio calculations
    EPL 108, 46006 (2014)
  44. Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay and Aitor Bergara
    High pressure phases of different tetraboranes
    High Pressure Res. 34, 59 (2014)
  45. Yan Qian, Haiping Wua, Erjun Kan, Ruifeng Lu, Weishi Tan, Kaiming Deng
  46. A theoretical study on the structural and physical properties of the ground-state CaC Solid State Commun. 203, 10 (2014)
  47. Jing He Wu and Gui Yang
    Phase stability and physical properties of technetium borides: A first-principles study
    Comput. Mater. Sci. 82, 86 (2014)
  48. 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)
  49. 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)
  50. 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)
  51. 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. H. J. Xiang, Bing Huang, Erjun Kan, Su-Huai Wei, and X. G. Gong
    Towards direct-gap silicon phases by the inverse band structure design approach
    Phys. Rev. Lett. 110, 118702 (2013)
  5. Cheng Lu, Maosheng Miao, and Yanming Ma
    Structural Evolution of Carbon Dioxide under High Pressure
    J. Am. Chem. Soc. 135, 14167 (2013)
  6. 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)
  7. 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)
  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. 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)
  32. 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)
  33. Huan-Huan Liu, Yan-Hui Liu
    High-pressure structures of InBi predicted by particle swarm optimization algorithm
    Chinese Phys. B 21, 026102 (2012)
  34. 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)