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Edward G. Hohenstein
Edward G. Hohenstein
QC Ware Corporation
Verified email at qcware.com - Homepage
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Year
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
25682015
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
9552017
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
9282012
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
6782008
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
4112011
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
4112009
Wavefunction methods for noncovalent interactions
EG Hohenstein, CD Sherrill
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 304-326, 2012
391*2012
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
3552010
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
3322009
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
2672010
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
EG Hohenstein, CD Sherrill
The Journal of chemical physics 133 (1), 014101, 2010
2362010
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
2352012
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
2312020
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
Tensor hypercontraction. II. Least-squares renormalization
RM Parrish, EG Hohenstein, TJ Martínez, CD Sherrill
The Journal of chemical physics 137 (22), 224106, 2012
1572012
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
1432012
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
1392011
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
1372019
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
1372008
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
1322009
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