| Quasirelativistic theory equivalent to fully relativistic theory W Kutzelnigg, W Liu The Journal of chemical physics 123 (24), 241102, 2005 | 475 | 2005 |
| Exact two-component Hamiltonians revisited W Liu, D Peng The Journal of chemical physics 131 (3), 2009 | 356 | 2009 |
| Ideas of relativistic quantum chemistry W Liu Molecular Physics 108 (13), 1679-1706, 2010 | 331 | 2010 |
| Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory W Liu, D Peng The Journal of chemical physics 125 (4), 2006 | 272 | 2006 |
| The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS W Liu, G Hong, D Dai, L Li, M Dolg Theoretical Chemistry Accounts 96, 75-83, 1997 | 262 | 1997 |
| Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” D Peng, W Liu, Y Xiao, L Cheng The Journal of chemical physics 127 (10), 2007 | 231 | 2007 |
| The Beijing density functional (BDF) program package: Methodologies and applications W Liu, F Wang, L Li Journal of Theoretical and Computational Chemistry 2 (02), 257-272, 2003 | 176 | 2003 |
| Quasirelativistic theory. II. Theory at matrix level W Liu, W Kutzelnigg The Journal of chemical physics 126 (11), 2007 | 166 | 2007 |
| A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to TlX (X = F, Cl, Br, I) B Metz, M Schweizer, H Stoll, M Dolg, W Liu Theoretical Chemistry Accounts 104, 22-28, 2000 | 166 | 2000 |
| Morphological effects of the nanostructured ceria support on the activity and stability of CuO/CeO2 catalysts for the water-gas shift reaction S Yao, et al. Phys. Chem. Chem. Phys. 16, 17183-17195, 2014 | 164 | 2014 |
| iCI: Iterative CI toward full CI W Liu, MR Hoffmann Journal of chemical theory and computation 12 (3), 1169-1178, 2016 | 154 | 2016 |
| Unraveling the Dynamic Nature of a CuO/CeO2 Catalyst for CO Oxidation in Operando: A Combined Study of XANES (Fluorescence) and DRIFTS S Yao, K Mudiyanselage, W Xu, AC Johnston-Peck, JC Hanson, T Wu, ... ACS Catalysis 4 (6), 1650-1661, 2014 | 143 | 2014 |
| Handbook of relativistic quantum chemistry W Liu Springer Berlin Heidelberg, 2017 | 138 | 2017 |
| On the spin separation of algebraic two-component relativistic Hamiltonians Z Li, Y Xiao, W Liu The Journal of chemical physics 137 (15), 2012 | 132 | 2012 |
| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 130 | 2020 |
| Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel J Gao, W Zou, W Liu, Y Xiao, D Peng, B Song, C Liu The Journal of chemical physics 123 (5), 2005 | 123 | 2005 |
| Advances in relativistic molecular quantum mechanics W Liu Physics Reports 537 (2), 59-89, 2014 | 116 | 2014 |
| Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator W Kutzelnigg, W Liu Molecular Physics 104 (13-14), 2225-2240, 2006 | 116 | 2006 |
| Rational design of photocatalysts for controlled polymerization: effect of structures on photocatalytic activities C Wu, N Corrigan, CH Lim, W Liu, G Miyake, C Boyer Chemical reviews 122 (6), 5476-5518, 2022 | 113 | 2022 |
| Time-dependent four-component relativistic density functional theory for excitation energies J Gao, W Liu, B Song, C Liu The Journal of chemical physics 121 (14), 6658-6666, 2004 | 113 | 2004 |
Zhendong LiBeijing Normal UniversityVerified email at bnu.edu.cn
