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David Sherrill
David Sherrill
Regents' Professor, Chemistry and Computational Science, Georgia Tech
Подтвержден адрес электронной почты в домене gatech.edu - Главная страница
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Процитировано
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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
32422015
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
29982006
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
16082002
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
12832017
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
12032012
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
8932006
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
8912008
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
8292020
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
8212004
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
8162014
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
8092004
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
7492011
The configuration interaction method: Advances in highly correlated approaches
CD Sherrill, HF Schaefer III
Advances in quantum chemistry 34, 143-269, 1999
7291999
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
6922000
Wavefunction methods for noncovalent interactions
EG Hohenstein, CD Sherrill
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 304-326, 2012
4892012
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
4872011
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
4622016
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
4572009
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
4072009
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
3972010
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