| 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 | 1282 | 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 | 1223* | 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 | 825 | 2020 |
| Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA … EG Hohenstein, RM Parrish, CD Sherrill, JM Turney, HF Schaefer The Journal of chemical physics 135 (17), 2011 | 228 | 2011 |
| 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 | 158 | 2018 |
| Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset … U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer, CD Sherrill The Journal of chemical physics 135 (10), 2011 | 139 | 2011 |
| PES-Learn: An open-source software package for the automated generation of machine learning models of molecular potential energy surfaces AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III Journal of chemical theory and computation 15 (8), 4386-4398, 2019 | 79 | 2019 |
| The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2 U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer The Journal of chemical physics 132 (6), 2010 | 41 | 2010 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 40 | 2021 |
| A comparison between hydrogen and halogen bonding: the hypohalous acid–water dimers, HOX⋯ H 2 O (X= F, Cl, Br) ME Wolf, B Zhang, JM Turney, HF Schaefer Physical Chemistry Chemical Physics 21 (11), 6160-6170, 2019 | 35 | 2019 |
| The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations PL Raston, J Agarwal, JM Turney, HF Schaefer, GE Douberly The Journal of chemical physics 138 (19), 2013 | 35 | 2013 |
| Arbitrary-order derivatives of quantum chemical methods via automatic differentiation AS Abbott, BZ Abbott, JM Turney, HF Schaefer III The journal of physical chemistry letters 12 (12), 3232-3239, 2021 | 33 | 2021 |
| The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects … U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer The Journal of chemical physics 136 (16), 2012 | 30 | 2012 |
| Isomer‐dependent reaction mechanisms of cyclic ether intermediates: cis‐2,3‐dimethyloxirane and trans‐2,3‐dimethyloxirane AC Doner, MM Davis, AL Koritzke, MG Christianson, JM Turney, ... International journal of chemical kinetics 53 (1), 127-145, 2021 | 28 | 2021 |
| Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane MG Christianson, AC Doner, MM Davis, AL Koritzke, JM Turney, ... International Journal of Chemical Kinetics 53 (1), 43-59, 2021 | 27 | 2021 |
| The addition of methanol to Criegee intermediates GJR Aroeira, AS Abbott, SN Elliott, JM Turney, HF Schaefer Physical Chemistry Chemical Physics 21 (32), 17760-17771, 2019 | 23 | 2019 |
| The fate of the tert-butyl radical in low-temperature autoignition reactions KB Moore, JM Turney, HF Schaefer The Journal of chemical physics 146 (19), 2017 | 22 | 2017 |
| Characterization of the 2-methylvinoxy radical+ O2 reaction: A focal point analysis and composite multireference study MM Davis, JD Weidman, AS Abbott, GE Douberly, JM Turney, ... The Journal of chemical physics 151 (12), 2019 | 19 | 2019 |
| Analytic energy gradients for variational two-electron reduced-density-matrix-driven complete active space self-consistent field theory E Maradzike, G Gidofalvi, JM Turney, HF Schaefer III, AE DePrince III Journal of Chemical Theory and Computation 13 (9), 4113-4122, 2017 | 18 | 2017 |
| Janus: An extensible open-source software package for adaptive QM/MM methods B Zhang, D Altarawy, T Barnes, JM Turney, HF Schaefer III Journal of chemical theory and computation 15 (8), 4362-4373, 2019 | 17 | 2019 |
Henry F. Schaefer IIIProfessor of Chemistry, University of GeorgiaCorreu electrònic verificat a uga.edu
