| 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 | 3103 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2951 | 2006 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 716 | 2021 |
| Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 691 | 2000 |
| Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations RP Steele, RA DiStasio, Y Shao, J Kong, M Head-Gordon The Journal of chemical physics 125 (7), 2006 | 113 | 2006 |
| Effects of lead and nitric oxide on photosynthesis, antioxidative ability, and mineral element content of perennial ryegrass XY Bai, YJ Dong, QH Wang, LL Xu, J Kong, S Liu Biologia plantarum 59, 163-170, 2015 | 108 | 2015 |
| Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potential M Freindorf, Y Shao, TR Furlani, J Kong Journal of computational chemistry 26 (12), 1270-1278, 2005 | 105 | 2005 |
| Effects of exogenous nitric oxide on growth of cotton seedlings under NaCl stress YJ Dong, SS Jinc, S Liu, LL Xu, J Kong Journal of soil science and plant nutrition 14 (1), 1-13, 2014 | 102 | 2014 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 87 | 2006 |
| Density functional model for nondynamic and strong correlation J Kong, E Proynov Journal of Chemical Theory and Computation 12 (1), 133-143, 2016 | 77 | 2016 |
| Efficient computation of the dispersion interaction with density-functional theory J Kong, Z Gan, E Proynov, M Freindorf, TR Furlani Physical Review A—Atomic, Molecular, and Optical Physics 79 (4), 042510, 2009 | 73 | 2009 |
| Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit HL Woodcock, W Zheng, A Ghysels, Y Shao, J Kong, BR Brooks The Journal of chemical physics 129 (21), 2008 | 68 | 2008 |
| A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation F Liu, Z Gan, Y Shao, CP Hsu, A Dreuw, M Head-Gordon, BT Miller, ... Molecular Physics 108 (19-20), 2791-2800, 2010 | 66 | 2010 |
| Comparison of the performance of exact-exchange-based density functional methods F Liu, E Proynov, JG Yu, TR Furlani, J Kong The Journal of Chemical Physics 137 (11), 114104-114104-14, 2012 | 51 | 2012 |
| Water Mediated Ligand Functional Group Cooperativity: The Contribution of a Methyl Group to Binding Affinity is Enhanced by a COO– Group Through Changes in … NN Nasief, H Tan, J Kong, D Hangauer Journal of medicinal chemistry 55 (19), 8283-8302, 2012 | 49 | 2012 |
| Q-Chem, version 3.0. Q-chem Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Inc.: Pittsburgh, PA, 2007 | 49 | 2007 |
| Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin A Biela, M Khayat, H Tan, J Kong, A Heine, D Hangauer, G Klebe Journal of molecular biology 418 (5), 350-366, 2012 | 46 | 2012 |
| Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation E Proynov, F Liu, Y Shao, J Kong The Journal of Chemical Physics 136 (3), 2012 | 43 | 2012 |
| Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin M Freindorf, TR Furlani, J Kong, V Cody, FB Davis, PJ Davis BioMed Research International 2012 (1), 959057, 2012 | 43 | 2012 |
| Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method E Proynov, Y Shao, J Kong Chemical physics letters 493 (4-6), 381-385, 2010 | 43 | 2010 |
