| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3239 | 2015 |
| ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems ACT Van Duin, A Strachan, S Stewman, Q Zhang, X Xu, WA Goddard The Journal of Physical Chemistry A 107 (19), 3803-3811, 2003 | 1104 | 2003 |
| The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties X Xu, WA Goddard III Proceedings of the National Academy of Sciences 101 (9), 2673-2677, 2004 | 1083 | 2004 |
| Single-Atomic Cu with Multiple Oxygen Vacancies on Ceria for Electrocatalytic CO2 Reduction to CH4 Y Wang, Z Chen, P Han, Y Du, Z Gu, X Xu, G Zheng ACS Catalysis 8 (8), 7113-7119, 2018 | 598 | 2018 |
| Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single-Copper Sites A Guan, Z Chen, Y Quan, C Peng, Z Wang, TK Sham, C Yang, Y Ji, L Qian, ... ACS energy letters 5 (4), 1044-1053, 2020 | 427 | 2020 |
| New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation WQ Deng, X Xu, WA Goddard Physical review letters 92 (16), 166103, 2004 | 421 | 2004 |
| Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics Y Zhang, X Xu, WA Goddard III Proceedings of the National Academy of Sciences 106 (13), 4963-4968, 2009 | 417 | 2009 |
| Antibody catalysis of the oxidation of water P Wentworth Jr, LH Jones, AD Wentworth, X Zhu, NA Larsen, IA Wilson, ... Science 293 (5536), 1806-1811, 2001 | 365 | 2001 |
| Surface Catalytic Coupling Reaction of p-Mercaptoaniline Linking to Silver Nanostructures Responsible for Abnormal SERS Enhancement: A DFT Study DY Wu, XM Liu, YF Huang, B Ren, X Xu, ZQ Tian The Journal of Physical Chemistry C 113 (42), 18212-18222, 2009 | 341 | 2009 |
| Doping strain induced bi-Ti3+ pairs for efficient N2 activation and electrocatalytic fixation N Cao, Z Chen, K Zang, J Xu, J Zhong, J Luo, X Xu, G Zheng Nature communications 10 (1), 2877, 2019 | 324 | 2019 |
| Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy Z Liu, SY Ding, ZB Chen, X Wang, JH Tian, JR Anema, XS Zhou, DY Wu, ... Nature communications 2 (1), 305, 2011 | 289 | 2011 |
| Extending the reliability and applicability of B3LYP IY Zhang, J Wu, X Xu Chemical Communications 46 (18), 3057-3070, 2010 | 289 | 2010 |
| Chemical enhancement effects in SERS spectra: A quantum chemical study of pyridine interacting with copper, silver, gold and platinum metals DY Wu, XM Liu, S Duan, X Xu, B Ren, SH Lin, ZQ Tian The Journal of Physical Chemistry C 112 (11), 4195-4204, 2008 | 288 | 2008 |
| An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems X Xu, Q Zhang, RP Muller, WA Goddard The Journal of chemical physics 122 (1), 2005 | 279 | 2005 |
| Efficient electrocatalytic CO2 reduction to C2+ alcohols at defect-site-rich Cu surface Z Gu, H Shen, Z Chen, Y Yang, C Yang, Y Ji, Y Wang, C Zhu, J Liu, J Li, ... Joule 5 (2), 429-440, 2021 | 269 | 2021 |
| Bonding properties of the water dimer: A comparative study of density functional theories X Xu, WA Goddard III Journal of Physical Chemistry A 108 (12), 2305-2313, 2004 | 261 | 2004 |
| The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems X Xu, WA Goddard III The Journal of chemical physics 121 (9), 4068-4082, 2004 | 225 | 2004 |
| Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt … DY Wu, B Ren, YX Jiang, X Xu, ZQ Tian The Journal of Physical Chemistry A 106 (39), 9042-9052, 2002 | 212 | 2002 |
| Benchmarking density functionals on structural parameters of small-/medium-sized organic molecules É Brémond, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, ... Journal of chemical theory and computation 12 (2), 459-465, 2016 | 209 | 2016 |
| Selective CO-to-acetate electroreduction via intermediate adsorption tuning on ordered Cu–Pd sites Y Ji, Z Chen, R Wei, C Yang, Y Wang, J Xu, H Zhang, A Guan, J Chen, ... Nature Catalysis 5 (4), 251-258, 2022 | 200 | 2022 |
Zhang Igor Ying (张颖)Department of Chemistry, Fudan UniversityVerified email at fudan.edu.cn