| 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 | 3020 | 2006 |
| 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 | 2437 | 2017 |
| 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 | 1290 | 2017 |
| 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 | 1199 | 2012 |
| 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 | 831 | 2020 |
| 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 | 324 | 2008 |
| 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 | 293 | 2006 |
| Wiley Interdiscip JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Rev.: Comput. Mol. Sci 2 (4), 556-565, 2012 | 209 | 2012 |
| 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 | 156 | 2018 |
| 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 | 148 | 2008 |
| 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 | 121 | 2010 |
| OpenMM 8: molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 103 | 2023 |
| 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 | 92 | 2007 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 90 | 2006 |
| 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 | 83 | 2006 |
| 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 | 79 | 2009 |
| 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 | 76 | 2009 |
| Mapping the Drude polarizable force field onto a multipole and induced dipole model J Huang, AC Simmonett, FC Pickard, AD MacKerell, BR Brooks The Journal of chemical physics 147 (16), 2017 | 62 | 2017 |
| 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 | 59 | 2018 |
| 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 | 59 | 2015 |