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Andrew Simmonett
Andrew Simmonett
QC Ware
Verified email at qcware.com
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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
29332006
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
18712017
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
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
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
3122008
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
2912006
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
2072012
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
FA Evangelista, AC Simmonett, WD Allen, HF Schaefer, J Gauss
The Journal of chemical physics 128 (12), 2008
1452008
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
1382018
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
1132010
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), 2007
892007
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
832006
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
822006
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
762009
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
682009
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions
Y Mei, AC Simmonett, FC Pickard IV, RA DiStasio Jr, BR Brooks, Y Shao
The Journal of Physical Chemistry A 119 (22), 5865-5882, 2015
552015
Anchoring the absolute proton affinity scale
G Czakó, E Mátyus, AC Simmonett, AG Császár, HF Schaefer III, ...
American Chemical Society, 2008
552008
Comparison of additive and polarizable models with explicit treatment of long-range Lennard-Jones interactions using alkane simulations
AN Leonard, AC Simmonett, FC Pickard IV, J Huang, RM Venable, ...
Journal of chemical theory and computation 14 (2), 948-958, 2018
532018
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
532010
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Articles 1–20