| 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 | 3078 | 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 | 2942 | 2006 |
| Estimates of the ab initio limit for π− π interactions: The benzene dimer MO Sinnokrot, EF Valeev, CD Sherrill Journal of the American Chemical Society 124 (36), 10887-10893, 2002 | 1578 | 2002 |
| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1193 | 2017 |
| Psi4: an open‐source ab initio electronic structure program JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012 | 1139 | 2012 |
| High-accuracy quantum mechanical studies of π− π interactions in benzene dimers MO Sinnokrot, CD Sherrill The Journal of Physical Chemistry A 110 (37), 10656-10668, 2006 | 879 | 2006 |
| Assessment of the performance of the M05− 2X and M06− 2X exchange-correlation functionals for noncovalent interactions in biomolecules EG Hohenstein, ST Chill, CD Sherrill Journal of Chemical Theory and Computation 4 (12), 1996-2000, 2008 | 840 | 2008 |
| Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations MO Sinnokrot, CD Sherrill The Journal of Physical Chemistry A 108 (46), 10200-10207, 2004 | 802 | 2004 |
| Substituent effects in π− π interactions: Sandwich and T-shaped configurations MO Sinnokrot, CD Sherrill Journal of the American Chemical Society 126 (24), 7690-7697, 2004 | 784 | 2004 |
| Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies TM Parker, LA Burns, RM Parrish, AG Ryno, CD Sherrill The Journal of chemical physics 140 (9), 2014 | 725 | 2014 |
| Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals LA Burns, AV Mayagoitia, BG Sumpter, CD Sherrill The Journal of chemical physics 134 (8), 2011 | 720 | 2011 |
| 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 | 689 | 2000 |
| The configuration interaction method: Advances in highly correlated approaches CD Sherrill, HF Schaefer III Advances in quantum chemistry 34, 143-269, 1999 | 682 | 1999 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 637 | 2020 |
| Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions KS Thanthiriwatte, EG Hohenstein, LA Burns, CD Sherrill Journal of Chemical Theory and Computation 7 (1), 88-96, 2011 | 465 | 2011 |
| Wavefunction methods for noncovalent interactions EG Hohenstein, CD Sherrill Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 304-326, 2012 | 461 | 2012 |
| An assessment of theoretical methods for nonbonded interactions: Comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the … CD Sherrill, T Takatani, EG Hohenstein The Journal of Physical Chemistry A 113 (38), 10146-10159, 2009 | 444 | 2009 |
| Revised damping parameters for the D3 dispersion correction to density functional theory DGA Smith, LA Burns, K Patkowski, CD Sherrill The journal of physical chemistry letters 7 (12), 2197-2203, 2016 | 400 | 2016 |
| Effects of heteroatoms on aromatic π− π interactions: benzene− pyridine and pyridine dimer EG Hohenstein, CD Sherrill The Journal of Physical Chemistry A 113 (5), 878-886, 2009 | 388 | 2009 |
| Basis set consistent revision of the S22 test set of noncovalent interaction energies T Takatani, EG Hohenstein, M Malagoli, MS Marshall, CD Sherrill The Journal of chemical physics 132 (14), 2010 | 385 | 2010 |
Edward G. HohensteinQC Ware Corporation在 qcware.com 的电子邮件经过验证
