| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 2749 | 2015 |
| 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 | 1048 | 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 | 998 | 2012 |
| Assessment of the performance of the M05− 2X and M06− 2X exchange-correlation functionals for noncovalent interactions in biomolecules EG Hohenstein, ST Chill, CD Sherrill Journal of Chemical Theory and Computation 4 (12), 1996-2000, 2008 | 735 | 2008 |
| Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions KS Thanthiriwatte, EG Hohenstein, LA Burns, CD Sherrill Journal of Chemical Theory and Computation 7 (1), 88-96, 2011 | 434 | 2011 |
| An assessment of theoretical methods for nonbonded interactions: Comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the … CD Sherrill, T Takatani, EG Hohenstein The Journal of Physical Chemistry A 113 (38), 10146-10159, 2009 | 428 | 2009 |
| Wavefunction methods for noncovalent interactions EG Hohenstein, CD Sherrill Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 304-326, 2012 | 425* | 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 | 371 | 2020 |
| Basis set consistent revision of the S22 test set of noncovalent interaction energies T Takatani, EG Hohenstein, M Malagoli, MS Marshall, CD Sherrill The Journal of chemical physics 132 (14), 144104, 2010 | 361 | 2010 |
| Effects of heteroatoms on aromatic π− π interactions: benzene− pyridine and pyridine dimer EG Hohenstein, CD Sherrill The Journal of Physical Chemistry A 113 (5), 878-886, 2009 | 354 | 2009 |
| Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in … EG Hohenstein, CD Sherrill The Journal of Chemical Physics 132 (18), 184111, 2010 | 285 | 2010 |
| Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory EG Hohenstein, CD Sherrill The Journal of chemical physics 133 (1), 014101, 2010 | 253 | 2010 |
| Tensor hypercontraction density fitting. I. Quartic scaling second-and third-order Mřller-Plesset perturbation theory EG Hohenstein, RM Parrish, TJ Martínez The Journal of chemical physics 137 (4), 044103, 2012 | 247 | 2012 |
| 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 | 181 | 2011 |
| Quantum computation of electronic transitions using a variational quantum eigensolver RM Parrish, EG Hohenstein, PL McMahon, TJ Martínez Physical review letters 122 (23), 230401, 2019 | 174 | 2019 |
| Tensor hypercontraction. II. Least-squares renormalization RM Parrish, EG Hohenstein, TJ Martínez, CD Sherrill The Journal of chemical physics 137 (22), 224106, 2012 | 173 | 2012 |
| Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions EG Hohenstein, RM Parrish, CD Sherrill, TJ Martínez The Journal of chemical physics 137 (22), 221101, 2012 | 153 | 2012 |
| Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers EG Hohenstein, J Duan, CD Sherrill Journal of the American Chemical Society 133 (34), 13244-13247, 2011 | 146 | 2011 |
| Improvement of the coupled-cluster singles and doubles method via scaling same-and opposite-spin components of the double excitation correlation energy T Takatani, EG Hohenstein, CD Sherrill The Journal of chemical physics 128 (12), 124111, 2008 | 141 | 2008 |
| Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions CD Sherrill, BG Sumpter, MO Sinnokrot, MS Marshall, EG Hohenstein, ... Journal of computational chemistry 30 (14), 2187-2193, 2009 | 133 | 2009 |
David SherrillRegents' Professor, Chemistry and Computational Science, Georgia TechVerified email at gatech.edu
