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Justin Turney
Justin Turney
Senior Research Scientist, CCQC, University of Georgia
Verified email at uga.edu
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Year
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
9582017
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
2342020
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
1692011
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
1132011
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
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
362010
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
342013
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
332019
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
282012
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
232019
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
182017
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
162021
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
162006
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
142017
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
132017
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
122019
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
122016
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
122006
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
112011
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