Publications:

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RESEARCHERID

Selected Publications:

 

All Publications:

2019

130, 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) (Editor suggestion; Physics veiwpoint)

129, Xue Li, Xue Yong, Min Wu, Siyu Lu*, Hanyu Liu*, Sheng Meng, John S. Tse, and Yinwei Li*, "Har BN clathrate Superconductors", J. Phys. Chem. Lett. 10, 2554-2560 (2019)

128, 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)

127, 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)

126, 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)

125, Guangtao Liu, Xiaolei Feng, Linyan Wang, Simon Redfern, Xue Yong, Guoying Gao, Hanyu Liu*, "Theoretical investigation of the valence states in Au via the Au¨CF compounds under high pressure", Physical Chemistry Chemical Physics 21, 17621-17627 (2019)

124, L Yang, X Zhong, D Wang, Y Chen, J Yang, J Lv, H Liu,"Decomposition and Recombination of Binary Interalkali N2K at High Pressure", J. Phys. Chem. Lett. 10, 3006-3012 (2019)

123, Xin Zhong, Hanyu Liu*, and John S. Tse*, "First-principles molecular dynamics simulations of single nitrogen bond structures in a N2-H2 system under pressure", Solid State Communications 290, 27 (2019)

122, Xin Zhong, Miao Zhang, Lili Yang, Xin Qu, Lihua Yang, Jinghai Yang*, Hanyu Liu*, "Novel high-pressure structure and superconductivity of titanium trisulfide", Computational Materials Science 158, 192-196 (2019)

121, Xianqi Song, Ketao Yin, Yanchao Wang, Andreas Hermann, Hanyu Liu, Jian Lv, Quan Li, Changfeng Chen, Yanming Ma, "Exotic Hydrogen Bonding in Compressed Ammonia Hydrides", J. Phys. Chem. Lett. 10, 2761 (2019)

120, Xiao-Miao Zhao, Hanyu Liu, Alexander F. Goncharov, Zhi-Wei Zhao, Viktor V. Struzhkin, Ho-Kwang Mao, Alexander G. Gavriliuk, and Xiao-jia Chen,"Pressure effect on the electronic, structural, and vibrational properties of layered 2H-MoTe2", Phys. Rev. B 99, 024111 (2019)

119, Chuang Liu, Shuqing Jiang, Yongming Sui, Yaping Chen, Guanjun Xiao, Xiao-Jia Chen, Haiyun Shu, Defang Duan, Xue Li, Hanyu Liu, Bo Zou ¡°Effect of the Inherent Structure of Rh Nanocrystals on the Hydriding Behavior under Pressure¡±J. Phys. Chem. Lett. 10, 774 (2019)

118, Hefei Li, Xue Li, Hui Wang, Guangtao Liu, Yinwei Li, Hanyu Liu,"Superconducting TaH5 at high pressure", New Journal of Physics, (2019)

117, Jurong Zhang, X Wang, AA Adeleke, B Gao, H Wang, M Wu, Hanyu Liu, Y Yao, "Oxysulfide Li2BeSO: A potential new material for solid electrolyte predicted from first principles" Journal of Allys and Compounds, https://doi.org/10.1016/j.jallcom.2019.152844(2019)

116, Jurong Zhang, Xiaolei Feng, Guangtao Liu, Simon A.T. Redfern, Hanyu Liu, "Computational prediction of a +4 oxidation state in Au via compressed AuO2 compound",Journal of Physics: Condensed Matter, 32, 015402 (2019)

115, Y Chen, Z Lao, B Sun, X Feng, S A.T. Redfern, Hanyu Liu, J Lv, H Wang, Z Chen, "Identifying the Ground-state NP sheet through a Global Structure Search in Two-Dimensional Space and its Promising High-Efficiency Photovoltaic Properties", ACS Materials Letters, 1, 375-382 (2019)

114, Yuqiang Fang, Qing Dong, Jie Pan, Hanyu Liu, Pan Liu, Yiyang Sun, Quanjun Li, Wei Zhao, Bingbing Liu, and Fuqiang Huang,"Observation of superconductivity in pressurized 2M WSe2 crystals" J. Mater. Chem. C 7, 8551-8555 (2019)

2018

113, Yinwei Li*, Xiaolei Feng, Hanyu Liu*, Jian Hao, Simon A.T. Redfern*, Weiwei Lei, Dan Liu, Yanming Ma, "Route to high-energy density polymeric nitrogen t-N via He-N compounds" , Nature Communication 9, 722 (2018)

112, Jurong Zhang, Jian Lv, Hefei Li, Xiaolei Feng, Simon A.T. Redfern, Cheng Lu, Hanyu Liu*, Changfeng Chen*, Yanming Ma*, "Rare helium-bearing compound FeO2He stabilized at deep-earth conditions", Phys. Rev. Lett. 121, 255703 (2018) (Eidtor suggestion; Physics Focus)

111, Xin Zhong, Meiling Xu, Lili Yang, Xin Qu, Lihua Yang, Miao Zhang, Hanyu Liu*, Yanming Ma*, "Predicting the structure and stability of titanium oxide electrides", npj Computational Materials 4, 70 (2018)

110, Xiaolei Feng, Siyu Lu, Chirs J. Pickard, Hanyu Liu*, Simon A. T. Redfern*, Yanming Ma*, "Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure", Communications Chemistry 1, 85(2018)

109, Hanyu Liu*, Ivan I. Naumov, Zachary M. Geballe, Maddury Somayazulu, John S. Tse, and Russell J. Hemley, "Dynamics and superconductivity in compressed lanthanum superhydride", Phys. Rev B 98,100102(R)(2018)

108, Ye Wu*, Hanyu Liu*, Haijun Huang, Yingwei Fei, Xiaolei Feng, and Simon A. T. Redfern*, "Pressure-induced structural modulations in coesite", Phys. Rev. B 98, 104106 (2018)

107, Guangtao Liu, Hanyu Liu*,"First principles study of LiAlO2: new dense monoclinic phase under high pressure", Journal of Physcis: Condensed Mater 30, 115401 (2018)

106, Elissaios Stavrou, Yansun Yao, Alexander F. Goncharov, Sergey S. Lobanov, Joseph M. Zaug, Hanyu Liu, Eran Greenberg, and Vitali B. Prakapenka, "Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth¡¯s Core Thermodynamic Conditions", Phys. Rev. Lett. 120, 096001 (2018)

105, Guangtao Liu, Hanyu Liu, Xiaolei Feng, and Simon A. T. Redfern, "High-pressure phase transitions of nitinol NiTi to a semiconductor with an unusual topological structure", Phys. Rev. B 97, 140104(R)(2018)

104, Venkata S. Bhadram, Hanyu Liu, Enshi Xu, Tianshu Li, Vitali B. Prakapenka, Rostislav Hrubiak, Stephan Lany, and Timothy A. Strobel, "Semiconducting cubic titanium nitride in the Th3P4 structure", Phys. Rev. Materials 2, 011602(R) (2018)

103, Jianjun Ying, Hanyu Liu, Eran Greenberg, Vitali Prakapenka, Viktor Struzhkin, "Synthesis of new nickel hydrides at high pressure", Phys. Rev. Mater. 2, 085409 (2018)

102, Lailei Wu, Ruifeng Tian, Biao Wan, Hanyu Liu, Ning Gong, Peng Chen, Tongde Shen, Yansun Yao, Huiyang Gou, Faming Gao,"Prediction of stable iron nitrides at ambient and high pressures with progressive formation of new polynitrogen species",Chemistry of Materials, 30, 8476 (2018)

101,Guangtao Liu, Zhenhai Yu, Hanyu Liu, Simon Redfern, Xiaolei Feng, Xin Li, Ye Yuan, Ke Yang, Naohisa Hirao, Saori Imada Kawaguchi, Xiaodong Li, Lin Wang, Yanming Ma, "Unexpected semimetallic BiS2 at high pressure and high temperature",J. Phys. Chem. Lett. 9, 5785 (2018)

100, Niloofar Zarifi, Hanyu Liu, John S. Tse, and Eva Zurek, "Crystal Structures and Electronic Properties of Xe¨CCl Compounds at High Pressure" , J. Phys. Chem. C 122, 2941-2950 (2018)

99, Niloofar Zarifi, Tiange Bi, Hanyu Liu, Eva Zurek, "Cyrstal structures and properties of Iron hydrides at high pressure", J. Phys. Chem. C 122, 24262 (2018)

98, Ajay Mishra, Takaki Muramatsu, Hanyu Liu, Zachary Geballe, Maddury Somayazulu, Muhtar Ahart, Maria Baldini, Yue Meng, Eva Zurek, Russell Hemley, "New calcium hydrides with mixed atomic and molecular hydrogen" J. Phys. Chem. C 122, 19370 (2018)

97, Stevce Stefanoski, Gregory J Finkelstein, Matthew D Ward, Tao Zeng, Kaya Wei, Emma S Bullock, Christine M Beavers, Hanyu Liu, George S Nolas, Timothy A Strobel, "Zintl Ions within Framework Channels: The Complex Structure and Low-Temperature Transport Properties of Na4Ge13" Inor. Chem. 57, 2002-2012 (2018)

96, Jurong Zhang, Ermiao Sun, Xiaolei Feng, Hanyu Liu, Simon Redfern, V. Kanchana, Guangtao Liu, Hongbo Wang, "Phase transition and Superconductivity in ReS2, ReSe2 and ReTe2", Phys. Chem. Chem. Phys. 20, 29472-29479(2018)

95, Xiaojun Hu, Gang Yang, Bin Zhao, Peiyun Li, Jun Yang, Chunwei Leng, Hanyu Liu, Haijun Huang, and Yingwei Fe,"Shock compression behavior of a mixture of cubic and hexagonal boron nitride", Journal of Applied Physics 123, 175903 (2018)

94, Qian Li, Jianyun Wang, Hanyu Liu "Theoretical research on novel orthorhombic tungsten dinitride from first principles calculations", Rsc advances 8, 9272-9276 (2018)

2017

93, Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, Russell J. Hemley, "Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressures" , Proc. Natl. Acad. Sci. USA 114, 6990-6995(2017)

92, Hanyu Liu, Xue Yong, Yansun Yao, John S. Tse, Choong-shik Yoo, "Recovered phas CO2-V at low temperature and a newly predicted 3D-extended CO2 phase--reply", Proc. Natl. Acad. Sci. USA 114, E658 (2017)

91,Zachary M. Geballe, Hanyu Liu, Ajay K. Mishra, Muhtar Ahart, Maddury Somayazulu, Yue Meng, Maria Baldini, Russell J. Hemley, "Synthesis and Stability of Lanthanum Superhydrides", Angewandte Chemie DOI:10.1002/anie.201709970(2017)

90, Changsheng Zha, Hanyu Liu, John S. Tse, Russell J. Hemley,"Melting and High P-T Transitions of Hydrogen up to 300 GPa" Phys. Rev. Lett. 119, 075302 (2017)

89, Haidong Zhang, Hanyu Liu, K. Wei, O. O. Kurakevych, Y. Le Godec, Z. Liu, G. S. Nolas and T. A. Strobel. "BC8 Silicon (Si-III) is a narrow-gap semiconductor", Phys. Rev. Lett. 118, 146601(2017)

88, Gongkai Wang, Chengxing Lu, Xin Zhang, Biao Wan, Hanyu Liu, Meirong Xia, Huiyang Gou, Guoqing Xin, Jie Lian, Yongguang Zhang, ¡°Toward ultrafast lithium ion capacitors: A novel atomic layer deposition seeded preparation of Li4Ti5O12/graphene anode", Nano Energy 36, 46-57 (2017)

87, K. Tanaka, J. S. Tse, and Hanyu Liu, ¡°Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure¡± Phys. Rev. B 96, 100502(R) (2017)

86,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)

85, Guangtao Liu, Stanislav Besedin, Alla Irodova, Hanyu Liu, Guoying Gao, Mikhail Eremet, Xin Wang, and Yanming Ma, "Nb-H system at high pressures and temperatures", Phys. Rev. B 95, 104110 (2017)

84, Yanbin Ma, Defang Duan, Ziji Shao, Hongyu Yu, Hanyu Liu, Fubo Tian, Xiaoli Huang, Da Li, Bingbing Liu, Tian Cui, "Divergent synthesis routes and superconductivity of ternary hydride MgSiH6 at high pressure", Phys. Rev. B 96, 144518 (2017)

83, 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. Matter 45, 455401(2017)

82, Miao Zhang, Yanan Guo, Li Zhu, Xiaolei Feng, Simon A. T. Redfern, Jiuhua Chen, Hanyu Liu, John S. Tse, "Crystal structures of CaB3N3 at high pressures", Inorganic Chemistry 56, 7449-7453(2017)

81, Chunying Pu, Dawei Zhou, Yafei Li, Hanyu Liu, Zhongfang Chen, Yanchao Wang, and Yanming Ma,"Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nano-electronic Properties", J. Phys. Chem. C. 121, 2669-2674 (2017)

 

2016

80, Hanyu Liu, Ivan I. Naumov, Russell J. Hemley,"Dense Hydrocarbon structures at Megabar pressures", J. Phys. Chem. Lett. 7, 4218-4222 (2016)

79, Xue Yong, Hanyu Liu*, Min Wu, Yansun Yao, John S. Tse*, Ranga Dia, and Choong-Shik Yoo*, "Crystal Structures and Dynamical Properties of Dense CO2", Proc. Natl. Acad. Sci. USA 113, 11110-11115 (2016)

78, Hanyu Liu, Yinwei Li, Guoying Gao, John, S. Tse and Ivan I. Naumov,"Crystal structure and Superconductivity of PH3 at high pressures", J. Phys. Chem. C 120, 3458 (2016)

77, Siyu Lu, Hanyu Liu*, Ivan I. Naumov, Sheng Meng, Yinwei Li, John S. Tse, Bai Yang* and Russell J. Hemley*, "Superconductivity in dense carbon-based materials" Phys. Rev. B 93, 104509 (2016)

76£¬Lailei Wu, Biao Wan, Hanyu Liu(co-first), Huiyang Gou, Yansun Yao, Zhiping Li, Jingwu Zhang, Faming Gao, Ho-kwang Mao, "Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding", J. Phys. Chem. Lett. 7, 4898-4904 (2016)

75, Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, Francesco Mauri, "Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system" Nature 532, 8184(2016)

74, Xin Zhong, Hui Wang, Jurong Zhang, Hanyu Liu, Shoutao Zhang, Hai-Feng Song, Guochun Yang, Lijun Zhang, and Yanming Ma, "Tellurium hydrides at high pressures: High-temperature superconductors",Phys. Rev. Lett. 116, 057002 (2016)

73, Hongyu Yu, Defang Duan,Hanyu Liu, Ting Yang, Fubo Tian, Kuo Bao, Da Li, Zhonglong Zhao, Bingbing Liu, and Tian Cui*, “Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate”, Sci. Rep. 6: 18918 (2016)

72, 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 strong compression" Phys. Rev. B 93, 010203(R)(2016)

71, Shoutao Zhang, Li Zhu, Hanyu Liu, Guochun Yang, "Structure and Electronic Properties of Fe2SH3 Compound under High Pressure", Inor. Chem. 55, 11434–11439 (2016)

70, Min Wu, Hongbo Lou, John S. Tse, Hanyu Liu, Yuanming Pan, Kazushi Takahama, Takahiro Matsuoka, Katsuya Shimizu, and Jianzhong Jiang, "Pressure-induced polyamorphism in a main-group metallic glass", Phys. Rev. B 94, 054201 (2016)

69, Xiaofeng Li, Hanyu Liu, Feng Peng, "Crystal structures and superconductivity of Technetium Hydrides under Pressure" Phys. Chem. Chem. Phys. 18, 28791-28796(2016)

68, Oleksandr O. Kurakevych, Yann Le Godec, Wilson A. Crichton, J¨¦r¨¦my Guignard, Timothy A. Strobel, Haidong Zhang, Hanyu Liu, Cristina Coelho Diogo, Alain Polian, Nicolas Menguy, Stephen J. Juhl, and Christel Gervais,"Synthesis of Bulk BC8 Silicon Allotrope by Direct Transformation and Reduced-Pressure Chemical Pathways" ,Inorg. Chem. 55, 8943 (2016)

67, Xiaolei Feng, Jurong Zhang, Hanyu Liu*, Toshiaki Iitaka, Ketao Yin, Huiwang, "High pressure polyhydrides of Molybdenum: A first-principles study", Solid State Communications 239, 14-19, (2016)

66, Shuangshuang Zhu, Feng Peng, Hanyu Liu, Arnab Majumdar, Tao Gao, Yansun Yao, "Stable calcium nitrides at ambient and high pressures", Inor. Chem. 55, 7550 (2016)

65, Yuanyuan Zhou, Qiang xu, Chunye Zhu, Qian Li, Hanyu Liu and John S. Tse, "Predicted lithium-iron compounds under high pressure", Rsc. Adv. 6, 66721-66728(2016)

64, Yuanyuan Zhou, Hui Wang, Chunye Zhu, Hanyu Liu, John S. Tse and Yanming Ma, "Prediction of Host-guest Na-Fe Intermetallics at Hihg pressures", Inorg. Chem. 55, 7026-7032(2016)

63, Yifeng Duan, Lixia Qin and Hanyu Liu, "Metadynamics investigations of the AlN/GaN superlattice" , Europhys. Lett. 114, 46002 (2016)

62, Xiaolei Feng, Xinyu Zhang, Hanyu Liu, Xin Qu, Simon Redfern, John S. Tse* and Quan Li*, "low-density superhard materials: Computational study of Li-inserted B-substituted closocarbonranes LiBC11 and Li2B2C10", Rsc advances 6, 52695-52699(2016)

61, Mingchun Lu, Yanan Guo, Miao Zhang, Hanyu Liu, John S. Tse, "High-pressure crystal structures of TaAs from first-principles calculations",Solid State Communication 240, 37-40(2016)

60, Yifeng Duan, Lixia Qin, Hanyu Liu,"Different evolutionary pathways from B4 to B1 phase in AlN and InN; metadynamics investigations", Journal of Physics: Condensed Matter 28, 205403 (2016)

59, Michael J. Greschner, Meng Zhang, Arnab Majumdar, Hanyu Liu, Feng Peng, John S. Tse, and Yansun Yao, "A New alltrope of nitrogen as high-energy density material", J. Phys. Chem. A 120, 2920 (2016)

 

2015

58, Hanyu Liu, Yansun Yao and Dennis Klug, ¡°Stable structures of He and H2O at high pressure¡±, Phys. Rev. B 91, 014102 (2015)

57, Hanyu Liu, John S. Tse, Michael Hu, Wenli Bi, Jiyong Zhao, E. Alp, Moshe Pasternak, R. Taylor and Jason Lashley, "Mechanisms for pressure-induced crystal-crystal transition, amorphization and devitrification of SnI4" J. Chem. Phys. 143, 164508 (2015)

56, Hanyu Liu, Guoying Gao, Yinwei Li, Jian Hao, John S. Tse,"Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure", J. Phys. Chem. C 119, 23168-23174 (2015)

55, Hanyu Liu, John S. Tse, W. J. Nellis, ¡°The electrical conductivity of Al2O3 under shock-compression¡±, Sci. Rep. 5,12823 (2015)

54, Feng Peng, Yansun Yao, Hanyu Liu*, Yanming Ma, ¡°Crystalline LiN5 Predicted from First Principles as a Possible High-Energy Material¡±, J. Phys. Chem. Lett. 6, 2363 (2015)

53, 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)

52, 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)

51, Niloofar Zarifi, Hanyu Liu* and John S. Tse*, ¡°Structures of the metallic and superconducting high pressure phases of solid CS2¡±, Sci. Reports. 5, 10458 (2015)

50, 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)

49, 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)

48, 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 sulphide from first principles: A strongly anharmonic phonon-mediated superconductor¡± Phys. Rev. Lett. 114, 157004 (2015)

47, 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)

46, 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)

45, Feng Peng, Yunxia Han, Hanyu Liu, Yansun Yao, "Exotic stable cesium ploynitrides at high pressure", Sci. Rep. 5, 16902 (2015)

44, Yachuan Wang, Lailei Wu, Yangzheng Lin, Qingyang Hu, Zhiping Li, Hanyu Liu, Yunkun Zhang, Huiyang Gou, Yansun Yao, Jingwu Zhang, Faming Gao, Ho-kwang Mao, "Structures and stability of novel transition-metal (M=Co, Rh and Ir) borides",Phys. Rev. B 92, 174106(2015)

43, Hongyu Yu, Defang Duan, Fubo Tian, Hanyu Liu, Da Li, Xiaoli Huang, Yunxian Liu, Bingbing Liu and Tian Cui, "Polymerization of nitrogen in ammonium zaide at high pressures", J. Phys. Chem. C 119, 25268(2015)

42, Stevce Stefanoski, Hanyu Liu, Yansun Yao, Timothy A. Strobel, "Ambient-Pressure Polymerization of Carbon Anions in the High-Pressure Phase Mg2C", Inorganic Chemistry 54, 10761(2015)

41, Yunxian Liu, Defang Duan, Fubo Tian, Hanyu Liu, Chao Wang, Xiaoli Huang, Da Li, Yanbin Ma, Bingbing Liu, and Tian Cui,"Pressure-induced Structures and Properties in Indium Hydrides" Inorganic Chemistry 54, 9924-9928 (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)

39, Hongbo Wang, Mikhail I. Eremets, Ivan Troyan, Hanyu Liu, Yanming Ma and Luc Vereecken, "Nitrogen Backbone Oligomers" Sci. Rep. 5, 13239(2015)

38, Wenwen Cui, Jingming Shi, Hanyu Liu, Yansun Yao, Hui Wang, Toshiki Iitaka and Yanming Ma, "Hydrogen segregation and its role in structure stability and metallization: silane under pressure" Sci. Rep. 5,13039 (2015)

37, Mingchun Lu, Miao Zhang, Hanyu Liu*, "Predicted two-dimensional electrides: Lithium-carbon monolayer sheet", Physics Letters A 379, 2511 (2015)

36, Xiaolei Feng, Jurong Zhang, Guoying Gao, Hanyu Liu* and Hui Wang, ¡°Compressed Sodalite-like MgH6 as a potential High-temperature Supercondutor¡±, RSC. Adv. 5, 59292 (2015)

35, Yinwei Li*, Jian Hao, Hanyu Liu, John S. Tse, Yanchao Wang* and Yanming Ma, ¡°Pressure-stabilized superconductive Yttrium hydrides¡± Sci. Reports. 5, 9948 (2015)

34, Xinyu Zhang, Jiaqian Qin, Hanyu Liu, Shiliang Zhang, Mingzhen Ma, Wei Luo, Riping Liu & Rajeev Ahuja ¡°Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide¡± Sci. Reports. 5, 8761 (2015)

33, Jian Hao, Hanyu Liu, Weiwei Lei, Xiao Tang, Jian Lu, Dan Liu, and Yinwei Li, "Prediction of a Superhard Carbon-rich C-N Compound Comparable to Diamond", J. Phys. Chem. C 119, 28614 (2015)

32, Ketao Yin, Yanchao Wang, Hanyu Liu, Feng Peng, and Lijun Zhang, ¡°N2H: a novel polymeric hydrogitrogen as a high energy density material¡± Journal of Materials Chemistry A 3£¬4188 (2015)

31, Meiguang Zhang*, Haiyan Yan, Qun Wei, and Hanyu Liu*, ¡°A new high-pressure polymeric nitrogen phase in potassium azide¡± RSC Adv. 5, 11825 (2015)

30, Yunxian Liu, Xiaoli Huang, Defang Duan, Fubo Tian, Hanyu Liu, Da Li, Zhonglong Zhao, Xiaojing Sha, Hongyu Yu, Huadi Zhang, Bingbing Liu and Tian Cui, ¡°First-principles study on the structural and electronic properties of metallic HfH2 under pressure¡±, Sci. Rep. 5, 11381 (2015)

2014

29, Hanyu Liu, John Tse, Yanming Ma*, ¡°Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen¡±, J. Phys. Chem. C 118, 11902 (2014)

28, Miao Zhang, Mingchun Lu, Yonghui Du, Lili Gao, Cheng Lu and Hanyu Liu*, ¡°Hardness of FeB4: Density Functional Theory Investigation¡± J. Chem. Phys. 140, 174505 (2014)

27, 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¡± Nat. Chem. 6, 644 (2014)

26, Shaohua Lu, Yanchao Wang, Hanyu Liu, Maosheng Miao, Yanming Ma, ¡°Self-assembled Ultrathin Nanotubes on Diamond (100) Surface¡± Nat. Commun. 5, 3666(2014)

25, Qianqian Wang, Bo Xu, Jian Sun, Hanyu Liu, Zhisheng Zhao, Dongli Yu, Changzeng Fan, Julong He, ¡°Direct band gap silicon allotropes¡± J. Am. Chem. Soc. 136, 9826-9829 (2014)

24, Xin Zhong, Yanchao Wang, Feng Peng, Hanyu Liu, Hui Wang, Yanming Ma, ¡°Pressure stabilization of long-missing bare C6 hexagonal rings in binary sesquicarbides¡± Chemical science 5, 3936(2014)

23, 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)

22, 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)

21, Zhiguo Zhang, Hanyu Liu and Miao Zhang*, ¡°Superhard sp3 carbon allotrope: ab initio calculations¡± Europhys. Lett. 108, 46006 (2014)

20, Qian Li, Xinxin Zhang, Hanyu Liu, Hui Wang, Miao Zhang, Quan Li, Yanming Ma, ¡°Structural and Mechanical Properties of Platinum Carbide¡±, Inorg. Chem. 53, 5797 (2014)

19, Yinwei Li, Jian Hao, Hanyu Liu, Yanling Li, Yanming Ma, ¡°The Metallization and Superconductivity of Dense Hydrogen Sulfide¡±, J. Chem. Phys. 140, 174712 (2014)

2010-2013

18, Hanyu Liu and Yanming Ma*, "Proton or Deuteron Transfer in Phase IV of Solid Hydrogen and Deuterium", Phys. Rev. Lett. 110, 025903 (2013)

17, Hanyu Liu, Eduardo R. Hern¨¢ndez, Jun Yan, and Yanming Ma*, ¡°Anomalous Melting Behavior of Solid Hydrogen at High Pressures¡±, J. Phys. Chem. C 117, 11873 (2013)

16, Hanyu Liu, Wenwen Cui, and Yanming Ma*, "Hybrid Functional Study Rationalizes the Simple Cubic Phase of Calcium at High Pressures", J. Chem. Phys. 137, 184502 (2012)

15, Hanyu Liu, Li Zhu, Wenwen Cui, and Yanming Ma*, "Room-temperature Structures of Solid Hydrogen at High Pressures", J. Chem. Phys. 137, 074501 (2012)

14, Hanyu Liu, Hui Wang, and Yanming Ma*, "Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen", J. Phys. Chem. C 116, 9221 (2012)

13, Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma*, ¡°Superhard Polymorphs of Diamond-like BC7¡±, Solid State Commun. 115, 716 (2011)

12, Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma*, ¡°Superhard and Superconductive Polymorphs of Diamond-like BC3¡±, Phys. Lett. A 375, 771 (2011)

11, Yanchao Wang, Hanyu Liu, Jian Lv, Li Zhu, Hui Wang and Yanming Ma*, "High Pressure Partially Ionic Phase of Water Ice", Nat. Commun. 2, 563 (2011)

10, 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)

9, 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)

8, 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)

7, 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)

6, Y. Wang, W. Chen, X. Chen, Hanyu Liu, Z.H. Ding, Y. M. Ma, X. D. Wang, Q.P. Cao, J. Z. Jiang, ¡°Crystal Structures, Stability, Electronic and Elastic Properties of 4d and 5d Transition Metal Monoborides: First-principles Calculations¡± J. Alloys Compd. 538, 115 (2012)

5, Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma*, "An Effective Structure Prediction Method for Layered Materials Based on 2D Particle Swarm Optimization Algorithm", J. Chem. Phys. 137, 224108 (2012)

4, Bao-Tian Wang, Peng Zhang, Hanyu Liu, Wei-Dong Li, and Ping Zhang, ¡°First-principles Calculations of Phase Transition, Elastic Modulus, and Superconductivity under Pressure for Zirconium¡± J. Appl. Phys. 109, 063514 (2011)

3, Dafang Li, Ping Zhang, Jun Yan, Hanyu Liu, ¡°Melting Curve of Lithium from Quantum Molecular-dynamics Simulations¡± Europhys. Lett. 95, 56004 (2011)

2, Dafang Li, Hanyu Liu, Baotian Wang, Hongliang Shi, Shaoping Zhu, Jun Yan, Ping Zhang, ¡°Anomalous Optical and Electronic Properties of Dense Sdium¡± Phys. Lett. A 374, 4458 (2010)

1, Hongbo Wang, Quan Li, Hui Wang, Hanyu Liu, Tian Cui, and Yanming Ma*, ¡°Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and Si2CN4¡±, J. Phys. Chem. C 114, 8609 (2010)