| Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach Y Mo, J Gao, SD Peyerimhoff The Journal of Chemical Physics 112 (13), 5530-5538, 2000 | 427 | 2000 |
| Theoretical analysis of electronic delocalization Y Mo, SD Peyerimhoff The Journal of chemical physics 109 (5), 1687-1697, 1998 | 350 | 1998 |
| Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase N Wu, Y Mo, J Gao, EF Pai Proceedings of the National Academy of Sciences 97 (5), 2017-2022, 2000 | 305 | 2000 |
| Block-localized wavefunction (BLW) method at the density functional theory (DFT) level Y Mo, L Song, Y Lin The Journal of Physical Chemistry A 111 (34), 8291-8301, 2007 | 289 | 2007 |
| Magnetic evidence for the aromaticity and antiaromaticity of charged fluorenyl, indenyl, and cyclopentadienyl systems H Jiao, PR Schleyer, Y Mo, MA McAllister, TT Tidwell Journal of the American Chemical Society 119 (30), 7075-7083, 1997 | 281 | 1997 |
| On the nature of the halogen bond C Wang, D Danovich, Y Mo, S Shaik Journal of chemical theory and computation 10 (9), 3726-3737, 2014 | 264 | 2014 |
| XMVB: A program for ab initio nonorthogonal valence bond computations L Song, Y Mo, Q Zhang, W Wu Journal of computational chemistry 26 (5), 514-521, 2005 | 238 | 2005 |
| Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory Y Mo, P Bao, J Gao Physical Chemistry Chemical Physics 13 (15), 6760-6775, 2011 | 235 | 2011 |
| Theoretical analysis of the rotational barrier of ethane Y Mo, J Gao Accounts of chemical research 40 (2), 113-119, 2007 | 222 | 2007 |
| The concept of protobranching and its many paradigm shifting implications for energy evaluations MD Wodrich, CS Wannere, Y Mo, PD Jarowski, KN Houk, PR Schleyer Chemistry–A European Journal 13 (27), 7731-7744, 2007 | 215 | 2007 |
| Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect Y Mo Nature chemistry 2 (8), 666-671, 2010 | 210 | 2010 |
| The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory Y Mo, W Wu, L Song, M Lin, Q Zhang, J Gao Angewandte Chemie-International Edition 43 (15), 1986-1990, 2004 | 178 | 2004 |
| Ab initio QM/MM simulations with a molecular orbital‐valence bond (MOVB) method: application to an SN2 reaction in water Y Mo, J Gao Journal of Computational Chemistry 21 (16), 1458-1469, 2000 | 177 | 2000 |
| An energetic measure of aromaticity and antiaromaticity based on the Pauling–Wheland resonance energies Y Mo, PR Schleyer Chemistry–A European Journal 12 (7), 2009-2020, 2006 | 168 | 2006 |
| Cation− π interactions: An energy decomposition analysis and its implication in δ-opioid receptor− ligand binding Y Mo, G Subramanian, J Gao, DM Ferguson Journal of the American Chemical Society 124 (17), 4832-4837, 2002 | 153 | 2002 |
| A Simple Electrostatic Model for Trisilylamine: Theoretical Examinations of the n→σ* Negative Hyperconjugation, pπ→dπ Bonding, and Stereoelectronic Interaction Y Mo, Y Zhang, J Gao Journal of the American Chemical Society 121 (24), 5737-5742, 1999 | 152 | 1999 |
| An ab initio molecular orbital− valence bond (MOVB) method for simulating chemical reactions in solution Y Mo, J Gao The Journal of Physical Chemistry A 104 (13), 3012-3020, 2000 | 145 | 2000 |
| Block-localized density functional theory (BLDFT), diabatic coupling, and their use in valence bond theory for representing reactive potential energy surfaces A Cembran, L Song, Y Mo, J Gao Journal of chemical theory and computation 5 (10), 2702-2716, 2009 | 132 | 2009 |
| Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019 | 131 | 2019 |
| Computer-aided drug design: lead discovery and optimization M Xiang, Y Cao, W Fan, L Chen, Y Mo Combinatorial chemistry & high throughput screening 15 (4), 328-337, 2012 | 123 | 2012 |
Jiali GaoShenzhen Bay Laboratory and University of Minnesota在 jialigao.org 的电子邮件经过验证
