| 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 | 1076 | 2017 |
| 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 | 411 | 2020 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 349 | 2021 |
| Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian AE DePrince III, CD Sherrill Journal of chemical theory and computation 9 (6), 2687-2696, 2013 | 148 | 2013 |
| Self‐assembled large Au nanoparticle arrays with regular hot spots for SERS A Chen, AE DePrince III, A Demortière, A Joshi‐Imre, EV Shevchenko, ... Small 7 (16), 2365-2371, 2011 | 130 | 2011 |
| Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods J Fosso-Tande, TS Nguyen, G Gidofalvi, AE DePrince III Journal of chemical theory and computation 12 (5), 2260-2271, 2016 | 128 | 2016 |
| Emergence of californium as the second transitional element in the actinide series SK Cary, M Vasiliu, RE Baumbach, JT Stritzinger, TD Green, ... Nature Communications 6 (1), 6827, 2015 | 121 | 2015 |
| Real-time time-dependent electronic structure theory X Li, N Govind, C Isborn, AE DePrince III, K Lopata Chemical Reviews 120 (18), 9951-9993, 2020 | 119 | 2020 |
| 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 | 114 | 2018 |
| Coupled cluster theory on graphics processing units I. The coupled cluster doubles method AE DePrince III, JR Hammond Journal of chemical theory and computation 7 (5), 1287-1295, 2011 | 106 | 2011 |
| Simulation of near-edge X-ray absorption fine structure with time-dependent equation-of-motion coupled-cluster theory DR Nascimento, AE DePrince III The journal of physical chemistry letters 8 (13), 2951-2957, 2017 | 85 | 2017 |
| Solvent-mediated end-to-end assembly of gold nanorods Y Wang, AE DePrince III, SK Gray, XM Lin, M Pelton The Journal of Physical Chemistry Letters 1 (18), 2692-2698, 2010 | 79 | 2010 |
| Linear absorption spectra from explicitly time-dependent equation-of-motion coupled-cluster theory DR Nascimento, AE DePrince III Journal of chemical theory and computation 12 (12), 5834-5840, 2016 | 75 | 2016 |
| Accurate noncovalent interaction energies using truncated basis sets based on frozen natural orbitals AE DePrince III, CD Sherrill Journal of chemical theory and computation 9 (1), 293-299, 2013 | 69 | 2013 |
| Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory MR Kennedy, AR McDonald, AE DePrince, MS Marshall, R Podeszwa, ... The Journal of chemical physics 140 (12), 2014 | 68 | 2014 |
| The Chronus quantum software package DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1436, 2020 | 65 | 2020 |
| Density-fitted singles and doubles coupled cluster on graphics processing units AE DePrince III, MR Kennedy, BG Sumpter, CD Sherrill Molecular Physics 112 (5-6), 844-852, 2014 | 57 | 2014 |
| Parametric approach to variational two-electron reduced-density-matrix theory AE DePrince III, DA Mazziotti Physical Review A 76 (4), 042501, 2007 | 56 | 2007 |
| Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation AE DePrince, DA Mazziotti The Journal of chemical physics 127 (10), 2007 | 50 | 2007 |
| Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN↔ HNC isomerization AE Deprince Iii, DA Mazziotti The Journal of Physical Chemistry B 112 (50), 16158-16162, 2008 | 38 | 2008 |
