| 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 | 958 | 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 | 950* | 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), 184108, 2020 | 234 | 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 III The Journal of chemical physics 135 (17), 174107, 2011 | 169 | 2011 |
| 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 III, CD Sherrill The Journal of chemical physics 135 (10), 104103, 2011 | 113 | 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 | 97 | 2018 |
| The barrier height, unimolecular rate constant, and lifetime for the dissociation of U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer III The Journal of chemical physics 132 (6), 064308, 2010 | 36 | 2010 |
| The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations PL Raston, J Agarwal, JM Turney, HF Schaefer III, GE Douberly The Journal of chemical physics 138 (19), 194303, 2013 | 34 | 2013 |
| 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 | 33 | 2019 |
| 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 III The Journal of chemical physics 136 (16), 164303, 2012 | 28 | 2012 |
| 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 | 23 | 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 |
| 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 | 16 | 2021 |
| Rovibrational energy levels for the electronic ground state of AlOH NC Handy, S Carter, Y Yamaguchi, S Li, JM Turney, HF Schaefer Chemical physics letters 427 (1-3), 14-17, 2006 | 16 | 2006 |
| Structural distortions accompanying noncovalent interactions: Methane–water, the simplest C–H hydrogen bond HI Rivera-Arrieta, JM Turney, HF Schaefer III Journal of Chemical Theory and Computation 13 (3), 1478-1485, 2017 | 14 | 2017 |
| The fate of the tert-butyl radical in low-temperature autoignition reactions KB Moore III, JM Turney, HF Schaefer III The Journal of chemical physics 146 (19), 194304, 2017 | 13 | 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), 124302, 2019 | 12 | 2019 |
| Spin-adapted formulation and implementation of density cumulant functional theory with density-fitting approximation: Application to transition metal compounds X Wang, AY Sokolov, JM Turney, HF Schaefer Journal of chemical theory and computation 12 (10), 4833-4842, 2016 | 12 | 2016 |
| Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne JB Ingels, JM Turney, NA Richardson, Y Yamaguchi, HF Schaefer III The Journal of chemical physics 125 (10), 104306, 2006 | 12 | 2006 |
| Reaction Energetics for the Abstraction Process C2H3 + H2 → C2H4 + H J Agarwal, JM Turney, HF Schaefer III The Journal of Physical Chemistry Letters 2 (20), 2587-2592, 2011 | 11 | 2011 |
Henry F. Schaefer IIIProfessor of Chemistry, University of GeorgiaVerified email at uga.edu
