| Energy decomposition analysis of covalent bonds and intermolecular interactions P Su, H Li The Journal of chemical physics 131 (1), 2009 | 1047 | 2009 |
| Classical valence bond approach by modern methods W Wu, P Su, S Shaik, PC Hiberty Chemical Reviews 111 (11), 7557-7593, 2011 | 252 | 2011 |
| Quadruple bonding in C2 and analogous eight-valence electron species S Shaik, D Danovich, W Wu, P Su, HS Rzepa, PC Hiberty Nature chemistry 4 (3), 195-200, 2012 | 243 | 2012 |
| Energy decomposition scheme based on the generalized Kohn–Sham scheme P Su, Z Jiang, Z Chen, W Wu The Journal of Physical Chemistry A 118 (13), 2531-2542, 2014 | 150 | 2014 |
| Multi-modal mechanophores based on cinnamate dimers H Zhang, X Li, Y Lin, F Gao, Z Tang, P Su, W Zhang, Y Xu, W Weng, ... Nature communications 8 (1), 1147, 2017 | 128 | 2017 |
| Bonding Conundrums in the C2 Molecule: A Valence Bond Study P Su, J Wu, J Gu, W Wu, S Shaik, PC Hiberty Journal of chemical theory and computation 7 (1), 121-130, 2011 | 97 | 2011 |
| Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas P Su, H Li The Journal of Chemical Physics 130 (7), 2009 | 95 | 2009 |
| XMVB 2.0: A new version of Xiamen valence bond program Z Chen, F Ying, X Chen, J Song, P Su, L Song, Y Mo, Q Zhang, W Wu International Journal of Quantum Chemistry 115 (11), 731-737, 2015 | 78 | 2015 |
| Generalized Kohn‐Sham energy decomposition analysis and its applications P Su, Z Tang, W Wu Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (5), e1460, 2020 | 75 | 2020 |
| Red-shifting versus blue-shifting hydrogen bonds: perspective from ab initio valence bond theory X Chang, Y Zhang, X Weng, P Su, W Wu, Y Mo The Journal of Physical Chemistry A 120 (17), 2749-2756, 2016 | 61 | 2016 |
| Free energy decomposition analysis of bonding and nonbonding interactions in solution P Su, H Liu, W Wu The Journal of chemical physics 137 (3), 2012 | 54 | 2012 |
| Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory P Su, L Song, W Wu, PC Hiberty, S Shaik Journal of the American Chemical Society 126 (41), 13539-13549, 2004 | 52 | 2004 |
| XEDA, a fast and multipurpose energy decomposition analysis program Z Tang, Y Song, S Zhang, W Wang, Y Xu, D Wu, W Wu, P Su Journal of Computational Chemistry 42 (32), 2341-2351, 2021 | 44 | 2021 |
| DFVB: A density-functional-based valence bond method F Ying, P Su, Z Chen, S Shaik, W Wu Journal of Chemical Theory and Computation 8 (5), 1608-1615, 2012 | 44 | 2012 |
| The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study P Su, F Ying, W Wu, PC Hiberty, S Shaik ChemPhysChem 8 (18), 2603-2614, 2007 | 37 | 2007 |
| VBSM: a solvation model based on valence bond theory P Su, W Wu, CP Kelly, CJ Cramer, DG Truhlar The Journal of Physical Chemistry A 112 (50), 12761-12768, 2008 | 31 | 2008 |
| An energy decomposition analysis study for intramolecular non-covalent interaction P Su, Z Chen, W Wu Chemical Physics Letters 635, 250-256, 2015 | 30 | 2015 |
| A valence bond study of the dioxygen molecule P Su, L Song, W Wu, PC Hiberty, S Shaik Journal of Computational Chemistry 28 (1), 185-197, 2007 | 30 | 2007 |
| Ab initio nonorthogonal valence bond methods P Su, W Wu Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (1), 56-68, 2013 | 28 | 2013 |
| What kind of neutral halogen bonds can be modulated by solvent effects? D Shen, P Su, W Wu Physical Chemistry Chemical Physics 20 (41), 26126-26139, 2018 | 27 | 2018 |
