| Band gap and band alignment prediction of nitride-based semiconductors using machine learning Y Huang, C Yu, W Chen, Y Liu, C Li, C Niu, F Wang, Y Jia Journal of Materials Chemistry C 7 (11), 3238-3245, 2019 | 67 | 2019 |
| Negative thermal expansion correlated with polyhedral movements and distortions in orthorhombic Y 2 Mo 3 O 12 L Wang, F Wang, PF Yuan, Q Sun, EJ Liang, Y Jia, ZX Guo Materials Research Bulletin 48 (7), 2724-2729, 2013 | 66 | 2013 |
| Pressure-induced band structure evolution of halide perovskites: a first-principles atomic and electronic structure study Y Huang, L Wang, Z Ma, F Wang The Journal of Physical Chemistry C 123 (1), 739-745, 2019 | 60 | 2019 |
| The geometric and electronic properties of the PbS, PbSe and PbTe (0 0 1) surfaces J Ma, Y Jia, Y Song, E Liang, L Wu, F Wang, X Wang, X Hu Surface science 551 (1-2), 91-98, 2004 | 59 | 2004 |
| Effects of the wave function localization in AlInGaN quaternary alloys F Wang, SS Li, JB Xia, HX Jiang, JY Lin, J Li, SH Wei Applied Physics Letters 91 (6), 061125, 2007 | 57 | 2007 |
| Interlayer coupling and external electric field tunable electronic properties of a 2D type-I α-tellurene/MoS 2 heterostructure W Zhang, D Chang, Q Gao, C Niu, C Li, F Wang, X Huang, C Xia, Y Jia Journal of Materials Chemistry C 6 (38), 10256-10262, 2018 | 55 | 2018 |
| First-principles study of negative thermal expansion in zinc oxide Z Wang, F Wang, L Wang, Y Jia, Q Sun Journal of Applied Physics 114 (6), 2013 | 53 | 2013 |
| Theoretical study of superlow friction between two single-side hydrogenated graphene sheets J Wang, F Wang, J Li, S Wang, Y Song, Q Sun, Y Jia Tribology Letters 48, 255-261, 2012 | 53 | 2012 |
| Pressure‐Induced Structural Evolution and Bandgap Optimization of Lead‐Free Halide Double Perovskite (NH4)2SeBr6 L Wang, P Yao, F Wang, S Li, Y Chen, T Xia, E Guo, K Wang, B Zou, ... Advanced Science 7 (6), 1902900, 2020 | 47 | 2020 |
| Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide W Zhan-Yu, Z Yan-Li, W Xue-Qing, W Fei, S Qiang, G Zheng-Xiao, J Yu Chinese Physics B 24 (2), 026501, 2015 | 47 | 2015 |
| Theoretical study of negative thermal expansion mechanism of ZnF 2 L Wang, PF Yuan, F Wang, Q Sun, EJ Liang, Y Jia Materials Research Bulletin 47 (5), 1113-1118, 2012 | 44 | 2012 |
| Stability and electronic properties of the O-terminated Cu 2 O (111) surfaces: First-principles investigation C Li, F Wang, SF Li, Q Sun, Y Jia Physics Letters A 374 (29), 2994-2998, 2010 | 44 | 2010 |
| First-principles investigation of mechanical and electronic properties of MNNi3 (M= Zn, Mg, or Cd) C Li, WG Chen, F Wang, SF Li, Q Sun, S Wang, Y Jia Journal of Applied Physics 105 (12), 2009 | 38 | 2009 |
| Theoretical prediction of hydrogen storage on Li decorated planar boron sheets YS Wang, F Wang, M Li, B Xu, Q Sun, Y Jia Applied Surface Science 258 (22), 8874-8879, 2012 | 34 | 2012 |
| First-principles study of tetragonal PbTiO 3: Phonon and thermal expansion L Wang, P Yuan, F Wang, E Liang, Q Sun, Z Guo, Y Jia Materials Research Bulletin 49, 509-513, 2014 | 33 | 2014 |
| First-principles calculations on the role of Ni-doping in Cu n clusters: From geometric and electronic structures to chemical activities towards CO 2 SL Han, X Xue, XC Nie, H Zhai, F Wang, Q Sun, Y Jia, SF Li, ZX Guo Physics Letters A 374 (42), 4324-4330, 2010 | 33 | 2010 |
| Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains Y Wang, F Wang, B Xu, J Zhang, Q Sun, Y Jia Journal of Applied Physics 113 (6), 2013 | 32 | 2013 |
| Comparative study of friction properties for hydrogen-and fluorine-modified diamond surfaces: a first-principles investigation J Wang, F Wang, J Li, Q Sun, P Yuan, Y Jia Surface Science 608, 74-79, 2013 | 31 | 2013 |
| Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles F Wang, M Tan, C Li, C Niu, X Zhao Organic Electronics 67, 89-94, 2019 | 28 | 2019 |
| Ab initio study of larger Pb n clusters stabilized by Pb 7 units possessing significant covalent bonding H Li, Y Ji, F Wang, SF Li, Q Sun, Y Jia Physical Review B 83 (7), 075429, 2011 | 27 | 2011 |
Zheng Xiao GUO （郭正晓）HKU; UCL; QMUL; Oxford; Strathclyde; Manchester; Academia Europaea; RSC; IoM3Verified email at hku.hk
