フォロー
David Sherrill
David Sherrill
Regents' Professor, Chemistry and Computational Science, Georgia Tech
確認したメール アドレス: gatech.edu - ホームページ
タイトル
引用先
引用先
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
30102015
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
29032006
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
15682002
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
11512017
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
11122012
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
8702006
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
8212008
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
7912004
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
7692004
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
LA Burns, ÁV Mayagoitia, BG Sumpter, CD Sherrill
The Journal of chemical physics 134 (8), 2011
7132011
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
6942014
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
6852000
The configuration interaction method: Advances in highly correlated approaches
CD Sherrill, HF Schaefer III
Advances in quantum chemistry 34, 143-269, 1999
6681999
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
5722020
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
4612011
Wavefunction methods for noncovalent interactions
EG Hohenstein, CD Sherrill
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 304-326, 2012
4502012
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
4422009
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
3832016
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
3822009
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
3822009
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論文 1–20