Publications
2018
Phys. Rev. B 98, 134110 (2018)
Ab initio investigation on the experimental observation of metallic hydrogen
Xiao-Wei Zhang, En-Ge Wang, and Xin-Zheng Li PDF
Phys. Rev. B 98, 134110 (2018).pdf
Nat. Commun. 9, 4807 (2018)
Atomic scale insights into structure instability and decomposition pathway of methylammonium lead iodide perovskite
Shulin Chen, Xiaowei Zhang, Jinjin Zhao, Ying Zhang, Guoli Kong, Qian Li, Ning Li1, Yue Yu, Ningan Xu, Jingmin Zhang, Kaihui Liu, Qing Zhao, Jian Cao, Jicai Feng, Xinzheng Li, Junlei Qi, Dapeng Yu, Jiangyu Li and Peng Gao PDFNat. Commun. 9, 4807 (2018).pdf
Phys. Rev. Lett. 121, 135702 (2018)
Ferroelectric Problem beyond the Conventional Scaling Law
Qi-Jun Ye, Zhi-Yuan Liu, Yexin Feng, Peng Gao, and Xin-Zheng Li PDFPhys. Rev. Lett. 121, 135702 (2018).pdf
J. Chem. Phys. 148, 102329 (2018)
The collective and quantum nature of proton transfer in the cyclic water tetramer on NaCl(001)
Yexin Feng, Zhichang Wang, Jing Guo, Ji Chen, En-Ge Wang, Ying Jiang, and Xin-Zheng Li PDF
The Journal of Chemical Physics 148, 102329 (2018).pdf
2017
Chem. Mater. 29, 8588 (2017)
Identifying the Ground State Geometry of a MoN2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity
Cunzhi Zhang, Junyi Liu, Haoming Shen , Xin-Zheng Li, and Qiang Sun PDFChem. Mater. 2017, 29, 8588-8593.pdf
Phys. Rev. Lett. 119, 126001 (2017)
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
Wei Fang, Jeremy O. Richardson, Ji Chen, Xin-Zheng Li, and Angelos Michaelides PDFPhysRevLett.119.126001.pdf
J. Chem. Phys. 146, 034704(2017).
Hydrogen induced contrasting modes of initial nucleations of graphene on transition metal surfaces
Yexin Feng, Keqiu Chen, Xin-Zheng Li, Enge Wang, and Lixin Zhang PDFThe Journal of Chemical Physics 146, 034704 (2017).pdf
J. Phys. Chem. Lett. 8, 6009(2017)
Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals
Yexin Feng, Ji Chen, Wei Fang, En-Ge Wang, Angelos Michaelides, and Xin-Zheng Li PDFJ. Phys. Chem. Lett., 2017, 8, 6009.pdf
2016
J. Phys. Chem. Lett. 7, 2125 (2016)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
W. Fang, J. Chen, M. Rossi, Y. X. Feng， X. Z. Li, and A. Michaelides PDF2016-Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.pdf
Science 352,321 (2016)
Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling
J. Guo, J. T. Lü, Y. X. Feng, J. Chen, J. Peng, Z. Lin, X. Z. Meng, Z. Wang, X. Z. Li, E.G. Wang, and Y. Jiang PDF
Chin. Phys. B 25，013104 (2016)
Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds Y. X. Feng, J. Chen, X. Z. Li, and E. G. Wang PDF2016-Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds.pdf
J. Phys. Chem. C 120, 16954 (2016)
Light Driving and Monitoring Growth of Single Gold Nanorods
Y. B. He, Y. Q. Cheng, J. Y. Zhao, X. Z. Li, Q. H. Gong, and G. W. Lu PDFJ. Phys. Chem. C 120, 16954 (2016).pdf
2015
Phys. Rev. B. 92. 041104 (2015)
Anisotropic magnetotransport and exotic longitudinal linear magnetoresistance in WTe2 crystals
Yangfei Zhao, Haiwen Liu,Jiaqiang Yan,Wei An,Jun Liu,Xi Zhang, Huichao Wang,Yi Liu, Hua Jiang, Qing Li, Yong Wang, Xin-Zheng Li, David Mandrus, X. C. Xie, Minghu Pan, Jian Wang PDF
Acta Physica Sinica, 64, 183101 (2015)
A fully quantum description of the free-energy in high pressure hydrogen
Ji Chen, Yexin Feng, Xinzheng Li, Enge Wang PDF2015-Acta Physica Sinica, 64, 183101.pdf
AIP Advances 5, 097213 (2015)
Structural determination of argon trimer
Xiguo Xie, Chengyin Wu, Ying Yuan, Xin-Zheng Li, Cong Wu, Peng Wang, Yongkai Deng, Yunquan Liu, and Qihuang Gong PDF2015-AIP Advances 5, 097213.pdf
New J. Phys. 17, 063023 (2015)
Supercritical phenomenon of hydrogen beyond the liquid-liquid phase transition
Renzhong Li, Ji Chen, Xin-Zheng Li,Enge Wang, Limei Xu PDF2015-New J. Phys. 17, 063023.pdf
Nature Physics 11, 235–239 (2015)
Direct visualization of concerted proton tunnelling in a water nanocluster Xiangzhi Meng, Jing Guo,Jinbo Peng,Ji Chen,Zhichang Wang,Jun-Ren Shi,Xin-Zheng Li,En-Ge Wang,Jiang Ying PDF
J. Chem. Phys. 142, 064506 (2015)
Nuclear quantum effects on the high pressure melting of dense lithium
Yexin Feng, Ji Chen, Dario Alfè, Xin-Zheng Li, and Enge Wang PDFJCP-Lithium-Melting-2015.pdf
Nano Lett. 15, 903 − 908 (2015)
Direct Observation of Ordered Configurations of Hydrogen Adatoms on Graphene
Chenfang Lin, Yexin Feng, Yingdong Xiao, Michael Dürr, Xiangqian Huang, Xiaozhi Xu, Ruguang Zhao, Enge Wang, Xin-Zheng Li, Zonghai Hu PDFNano-Lett-H-Graphene-2015.pdf
2014
J. Phys.: Condens. Matter, 26, 485004 (2014)
Microscopic origin for the orientation dependence of NV centers in chemical-vapor-deposited diamond
Yexin Feng, Xin-Zheng Li, Enge Wang, S. B. Zhang and Lixin Zhang; PDF2014-J. Phys. Condens. Matter, 26, 485004.pdf
J. Chem. Phys. 141, 024501 (2014)
On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study
Ji Chen, Xinguo Ren, Xin-zheng Li, Dario Alfe, Enge Wang. PDFJ.Chem.Phys.141,024501(2014).pdf
J. Chem. Phys. 141, 084701 (2014)
Systematic investigation on topological properties of layered GaS and GaSe under strain
Wei An, Feng Wu, Hong Jiang, Guang-Shan Tian and Xin-Zheng Li PDFJ.Chem.Phys.141,084701(2014).pdf
Nature Communications 5:4056 (2014)
An unconventional bilayer ice structure on a Nacl(001) film Ji Chen, Jing Guo, Xiangzhi Meng, Jinbo Peng, Jiming Sheng, Limei Xu, Ying Jiang*, Xin-Zheng Li*, Enge Wang. PDFNature Communications 5,4056 (2014).pdf
J. Phys. Chem. B 118, 743 (2014)
Stable Salt−Water Cluster Structures Reflect the Delicate Competition between Ion−Water and Water−Water Interactions
Cheng-Wen Liu, Feng Wang, Lijiang Yang, Xin-Zheng Li, Wei-Jun Zheng, and Yi Qin Gao. PDFJ. Phys. Chem. B 118, 743 (2014).pdf
ScientificReports 10.1038/srep06521 (2014)
Evidence of Type-II Band Alignment in III-nitride Semiconductors: Experimental and theoretical investigation for In0.17Al0.83N/GaN heterostructures
Jiaming Wang, Fujun Xu, Xia Zhang, Wei An, Xin-Zheng Li,Ji Song, Weikun Ge, Guangshan Tian, Jing Lu, Xinqiang Wang, Ning Tang, Zhijian Yang, Wei Li, Weiying Wang, Peng Jin, Yonghai Chen & Bo Shen. PDFSci-Rep-InAlN-GaN-Band-Alignment-2014.pdf
Nature Materials 13, 184 (2014)
Real-space imaging of interfacial water with submolecular resolution
J Guo, XZ Meng, J Chen, JB Peng, JM Sheng, XZ Li, LM Xu, JR Shi, EG Wang and Y Jiang PDFNature Materials 13, 184 (2014).pdf
2013
Nature Communications 4:2064 (2013)
Quantum simulation of low temperature metallic liquid hydrogen
J Chen, XZ Li*, QF Zhang, MIJ Prober, CJ Pickard, RJ Needs, AMichaelides, and EG Wang PDFNature Communications 4,2064 (2013).pdf
Phys.Chem.Chem. Phys. 15,6344 (2013)
Nature of proton transport in a water-filled carbon nanotube and in liquid water
J Chen, XZ Li*, QF Zhang, A Michaelides, and EG Wang PDFPhys.Chem.Chem. Phys. 15, 6344 (2013).pdf
J.Phys.: Condens. Matter 25,085402 (2013)
The classical and quantum ordering of protons in solid hydrogen under megabar pressures
XZ Li, MIJ Prober,C Pickard, R Needs, and AMichaelides PDFJ.Phys. Condens. Matter 25, 085402 (2013).pdf
Computer Physics Communications 184, 348 (2013)
FHI-gap: A GW code based on the all-electron augmented plane wave method H Jiang, RI. Gomez-Abal, XZ Li, C Meisenbichler, CAmbrosch-Draxl, M Scheffler PDFComputer Physics Communications 184, 348 (2013).pdf
Before 2013
New Journal of Physics 14, 023006 (2012)
Impact of widely used approximations to the G0W0 method:an all-electron perspective
XZ Li*, RI Gomez-Abal, H Jiang, C Ambrosh-Draxl,and M Scheffler PDFNew Journal of Physics 14, 023006 (2012) .pdf
Proc. Natl. Acad. Sci. U.S.A.108, 6369,(2011)
Quantum nature of the hydrogen bond
XZ li, B Walker, and A Michaelides PDFProc. Natl. Acad. Sci. U.S.A.108, 6369,(2011).pdf
Phys. Rev. Lett, 104, 066102,(2010)
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces
XZ Li, MIJ Probert, A Alavi, and A Michaelides PDFPhysRevLett.104.066102(2010).pdf
Phys. Rev. Lett, 101, 106404 (2008)
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors RI Gomez-Abal, XZ Li, C Ambrosh-Draxl, and M Scheffler PDFPhysRevLett.101.106404(2008).pdf
Ph.D thesis,FU Berlin (2008)
All-electron GW code based on FP-(L)APW+lo and applications XZ Li PDFDissertation2.pdf
Phys. Rev. B, 68, 165316 (2003)
Effects of electric field on the electronic structure and optical properties of quantum rods with wurtzite structure XZ Li and JB Xia PDFPhysRevB.68.165316(2003).pdf
Phys. Rev. B, 66, 115316 (2002)
Electronic structure and optical properties of quantum rods with wurtzite structure XZ Li, and JB Xia PDF