Follow
Andrew Simmonett
Andrew Simmonett
QC Ware
Verified email at qcware.com
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
27622006
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
10182017
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
9522012
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
9492017
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
2802008
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
2572006
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), 184108, 2020
2292020
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
1802012
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
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
972018
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
902010
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
902006
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
882006
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
832007
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
732009
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
592009
Anchoring the absolute proton affinity scale
G Czakó, E Mátyus, AC Simmonett, AG Császár, HF Schaefer III, ...
American Chemical Society, 2008
532008
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
482010
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
482009
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
472014
The system can't perform the operation now. Try again later.
Articles 1–20