Andrew Simmonett
Title
Cited by
Cited by
Year
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
25562006
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
7302012
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
5862017
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
P Eastman, J Swails, JD Chodera, RT McGibbon, Y Zhao, KA Beauchamp, ...
PLoS computational biology 13 (7), e1005659, 2017
4092017
Capture of hydroxymethylene and its fast disappearance through tunnelling
PR Schreiner, HP Reisenauer, FC Pickard Iv, AC Simmonett, WD Allen, ...
Nature 453 (7197), 906-909, 2008
2542008
Popular theoretical methods predict benzene and arenes to be nonplanar
D Moran, AC Simmonett, FE Leach, WD Allen, PR Schleyer, HF Schaefer
Journal of the American Chemical Society 128 (29), 9342-9343, 2006
2352006
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (4), 556-565, 2012
1492012
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and methods to model systems
FA Evangelista, AC Simmonett, WD Allen, HF Schaefer III, J Gauss
The Journal of chemical physics 128 (12), 124104, 2008
1412008
Unimolecular thermal fragmentation of ortho-benzyne
X Zhang, AT Maccarone, MR Nimlos, S Kato, VM Bierbaum, GB Ellison, ...
The Journal of chemical physics 126 (4), 044312, 2007
762007
Reactions between resonance-stabilized radicals: propargyl+ allyl
JA Miller, SJ Klippenstein, Y Georgievskii, LB Harding, WD Allen, ...
The Journal of Physical Chemistry A 114 (14), 4881-4890, 2010
712010
A companion perturbation theory for state-specific multireference coupled cluster methods
FA Evangelista, AC Simmonett, HF Schaefer III, D Mukherjee, WD Allen
Physical Chemistry Chemical Physics 11 (23), 4728-4741, 2009
712009
Water dimer radical cation: structures, vibrational frequencies, and energetics
Q Cheng, FA Evangelista, AC Simmonett, Y Yamaguchi, HF Schaefer III
The Journal of Physical Chemistry A 113 (49), 13779-13789, 2009
562009
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
542018
Anchoring the absolute proton affinity scale
G Czakó, E Mátyus, AC Simmonett, AG Császár, HF Schaefer III, ...
American Chemical Society, 2008
502008
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
482006
Q-Chem, version 3.0. Q-chem
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Inc.: Pittsburgh, PA, 2006
472006
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
AC Simmonett, FC Pickard IV, HF Schaefer III, BR Brooks
The Journal of chemical physics 140 (18), 184101, 2014
442014
Enthalpy of formation and anharmonic force field of diacetylene
AC Simmonett, HF Schaefer III, WD Allen
The Journal of chemical physics 130 (4), 044301, 2009
442009
Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni− SCys bond
EM Gale, BS Narendrapurapu, AC Simmonett, HF Schaefer III, TC Harrop
Inorganic chemistry 49 (15), 7080-7096, 2010
432010
Efficient treatment of induced dipoles
AC Simmonett, FC Pickard IV, Y Shao, TE Cheatham III, BR Brooks
The Journal of chemical physics 143 (7), 074115, 2015
372015
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