Edward G. Hohenstein, Ph.D. - Publications

Affiliations: 
2011 Georgia Institute of Technology, Atlanta, GA 
Area:
quantum chemistry

62 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Yu JK, Bannwarth C, Hohenstein EG, Martínez TJ. Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32786902 DOI: 10.1021/acs.jctc.0c00644  0.8
2020 Bannwarth C, Yu JK, Hohenstein EG, Martínez TJ. Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation. The Journal of Chemical Physics. 153: 024110. PMID 32668944 DOI: 10.1063/5.0003985  0.8
2020 van den Berg JL, Neumann KI, Harrison JA, Weir H, Hohenstein EG, Martínez TJ, Zare RN. Strong, Nonresonant Radiation Enhances Photoisomerization of Stilbene in Solution. The Journal of Physical Chemistry. A. PMID 32585098 DOI: 10.1021/acs.jpca.0c02732  0.8
2020 Fales BS, Curtis ER, Johnson KG, Lahana D, Seritan S, Wang Y, Weir H, Martínez TJ, Hohenstein EG. Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures. Journal of Chemical Theory and Computation. PMID 32567305 DOI: 10.1021/acs.jctc.0c00336  0.8
2020 Seritan S, Bannwarth C, Fales BS, Hohenstein EG, Kokkila-Schumacher SIL, Luehr N, Snyder JW, Song C, Titov AV, Ufimtsev IS, Martínez TJ. TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. The Journal of Chemical Physics. 152: 224110. PMID 32534542 DOI: 10.1063/5.0007615  0.8
2020 Weir H, Williams M, Parrish RM, Hohenstein EG, Martínez TJ. Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning. The Journal of Physical Chemistry. B. PMID 32428407 DOI: 10.1021/acs.jpcb.0c03344  0.8
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Hohenstein EG, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  1
2019 Hohenstein EG, Zhao Y, Parrish RM, Martínez TJ. Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles. The Journal of Chemical Physics. 151: 164121. PMID 31675873 DOI: 10.1063/1.5121867  0.8
2019 Parrish RM, Hohenstein EG, McMahon PL, Martínez TJ. Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver. Physical Review Letters. 122: 230401. PMID 31298869 DOI: 10.1103/PhysRevLett.122.230401  0.8
2019 Parrish RM, Zhao Y, Hohenstein EG, Martínez TJ. Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions. The Journal of Chemical Physics. 150: 164118. PMID 31042891 DOI: 10.1063/1.5092505  0.8
2017 Hollas D, Šištík L, Hohenstein EG, Martínez TJ, Slavicek P. Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI method. Journal of Chemical Theory and Computation. PMID 29207238 DOI: 10.1021/acs.jctc.7b00958  0.8
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/acs.jctc.7b00174  1
2017 Snyder JW, Fales BS, Hohenstein EG, Levine BG, Martínez TJ. A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units. The Journal of Chemical Physics. 146: 174113. PMID 28477593 DOI: 10.1063/1.4979844  0.8
2016 Parrish RM, Hohenstein EG, Martínez TJ. Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)]. The Journal of Chemical Physics. 145: 027101. PMID 27421428 DOI: 10.1063/1.4955316  0.8
2016 Parrish RM, Hohenstein EG, Martínez TJ. A "balanced" block Davidson-Liu algorithm. Journal of Chemical Theory and Computation. PMID 27253494 DOI: 10.1021/acs.jctc.6b00459  0.8
2016 Hohenstein EG. A Mechanism for the Enhanced Excited-State Lewis Acidity of Methyl Viologen. Journal of the American Chemical Society. PMID 26725644 DOI: 10.1021/jacs.5b08177  1
2015 Kokkila Schumacher SI, Hohenstein EG, Parrish RM, Wang LP, Martínez TJ. Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies. Journal of Chemical Theory and Computation. 11: 3042-3052. PMID 26575741 DOI: 10.1021/acs.jctc.5b00272  1
2015 Carson BE, Parker TM, Hohenstein EG, Brizius GL, Komorner W, King RA, Collard DM, Sherrill CD. Competition Between π-π and CH/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26568396 DOI: 10.1002/chem.201502363  1
2015 Snyder JW, Hohenstein EG, Luehr N, Martínez TJ. An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 143: 154107. PMID 26493897 DOI: 10.1063/1.4932613  1
2015 Hohenstein EG, Bouduban ME, Song C, Luehr N, Ufimtsev IS, Martínez TJ. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. The Journal of Chemical Physics. 143: 014111. PMID 26156469 DOI: 10.1063/1.4923259  1
2015 Hohenstein EG, Luehr N, Ufimtsev IS, Martínez TJ. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 142: 224103. PMID 26071697 DOI: 10.1063/1.4921956  1
2015 Sigala PA, Ruben EA, Liu CW, Piccoli PM, Hohenstein EG, Martínez TJ, Schultz AJ, Herschlag D. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability. Journal of the American Chemical Society. 137: 5730-40. PMID 25871450 DOI: 10.1021/ja512980h  1
2015 Shu Y, Hohenstein EG, Levine BG. Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states. The Journal of Chemical Physics. 142: 024102. PMID 25591333 DOI: 10.1063/1.4905124  1
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Hohenstein EG, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  1
2014 Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set. Journal of Chemical Theory and Computation. 10: 4759-60. PMID 26588163 DOI: 10.1021/ct500658b  1
2014 Parrish RM, Sherrill CD, Hohenstein EG, Kokkila SI, Martínez TJ. Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. The Journal of Chemical Physics. 140: 181102. PMID 24832246 DOI: 10.1063/1.4876016  1
2014 Seck CM, Hohenstein EG, Lien CY, Stollenwerk PR, Odom BC. Rotational state analysis of AlH+ by two-photon dissociation Journal of Molecular Spectroscopy. 300: 108-111. DOI: 10.1016/j.jms.2014.03.023  1
2013 Parrish RM, Hohenstein EG, Sherrill CD. Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations. The Journal of Chemical Physics. 139: 174102. PMID 24206282 DOI: 10.1063/1.4826520  1
2013 Parrish RM, Hohenstein EG, Schunck NF, Sherrill CD, Martínez TJ. Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems. Physical Review Letters. 111: 132505. PMID 24116775 DOI: 10.1103/PhysRevLett.111.132505  1
2013 Hohenstein EG, Kokkila SI, Parrish RM, Martínez TJ. Tensor hypercontraction equation-of-motion second-order approximate coupled cluster: electronic excitation energies in O(N4) time. The Journal of Physical Chemistry. B. 117: 12972-8. PMID 23964979 DOI: 10.1021/jp4021905  1
2013 Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction. The Journal of Chemical Physics. 138: 194107. PMID 23697409 DOI: 10.1063/1.4802773  1
2013 Hohenstein EG, Kokkila SI, Parrish RM, Martínez TJ. Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2. The Journal of Chemical Physics. 138: 124111. PMID 23556713 DOI: 10.1063/1.4795514  1
2013 Parker TM, Hohenstein EG, Parrish RM, Hud NV, Sherrill CD. Quantum-mechanical analysis of the energetic contributions to Ï€ stacking in nucleic acids versus rise, twist, and slide. Journal of the American Chemical Society. 135: 1306-16. PMID 23265256 DOI: 10.1021/ja3063309  1
2012 Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set. Journal of Chemical Theory and Computation. 8: 2835-43. PMID 26592124 DOI: 10.1021/ct200673a  1
2012 Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Tensor hypercontraction. II. Least-squares renormalization. The Journal of Chemical Physics. 137: 224106. PMID 23248986 DOI: 10.1063/1.4768233  1
2012 Hohenstein EG, Parrish RM, Sherrill CD, Martínez TJ. Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. The Journal of Chemical Physics. 137: 221101. PMID 23248980 DOI: 10.1063/1.4768241  1
2012 Hohenstein EG, Parrish RM, Martínez TJ. Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 137: 044103. PMID 22852593 DOI: 10.1063/1.4732310  0.8
2012 Flick JC, Kosenkov D, Hohenstein EG, Sherrill CD, Slipchenko LV. Accurate prediction of noncovalent interaction energies with the effective fragment potential method: Comparison of energy components to symmetry-adapted perturbation theory for the S22 test set Journal of Chemical Theory and Computation. 8: 2835-2843. DOI: 10.1021/ct200673a  1
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/wcms.93  1
2012 Hohenstein EG, Sherrill CD. Wavefunction methods for noncovalent interactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 304-326. DOI: 10.1002/wcms.84  1
2011 Thanthiriwatte KS, Hohenstein EG, Burns LA, Sherrill CD. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions. Journal of Chemical Theory and Computation. 7: 88-96. PMID 26606221 DOI: 10.1021/ct100469b  1
2011 Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. Journal of Chemical Theory and Computation. 7: 2842-2851. PMID 26605475 DOI: 10.1021/ct200374m  1
2011 Hohenstein EG, Parrish RM, Sherrill CD, Turney JM, Schaefer HF. Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. The Journal of Chemical Physics. 135: 174107. PMID 22070292 DOI: 10.1063/1.3656681  1
2011 Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD. Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters. The Journal of Physical Chemistry. A. 115: 12933-40. PMID 21939256 DOI: 10.1021/jp204044k  1
2011 Hohenstein EG, Duan J, Sherrill CD. Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers. Journal of the American Chemical Society. 133: 13244-7. PMID 21815686 DOI: 10.1021/ja204294q  1
2011 Nguyen JHV, Viteri CR, Hohenstein EG, Sherrill CD, Brown KR, Odom B. Challenges of laser-cooling molecular ions New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/6/063023  1
2011 Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate interaction energies for problematic dispersion-bound complexes: Homogeneous dimers of NCCN, P2, and PCCP Journal of Chemical Theory and Computation. 7: 2842-2851. DOI: 10.1021/ct200374m  1
2011 Thanthiriwatte KS, Hohenstein EG, Burns LA, Sherrill CD. Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions Journal of Chemical Theory and Computation. 7: 88-96. DOI: 10.1021/ct100469b  1
2011 Jaeger HM, Schaefer HF, Hohenstein EG, David Sherrill C. Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory Computational and Theoretical Chemistry. 973: 47-52. DOI: 10.1016/j.comptc.2011.06.027  1
2010 Hohenstein EG, Sherrill CD. Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals. The Journal of Chemical Physics. 133: 104107. PMID 20849164 DOI: 10.1063/1.3479400  1
2010 Hohenstein EG, Sherrill CD. Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory. The Journal of Chemical Physics. 133: 014101. PMID 20614953 DOI: 10.1063/1.3451077  1
2010 Takatani T, Hohenstein EG, Malagoli M, Marshall MS, Sherrill CD. Basis set consistent revision of the S22 test set of noncovalent interaction energies. The Journal of Chemical Physics. 132: 144104. PMID 20405982 DOI: 10.1063/1.3378024  1
2010 Geng Y, Takatani T, Hohenstein EG, Sherrill CD. Accurately characterizing the pi-pi interaction energies of indole-benzene complexes. The Journal of Physical Chemistry. A. 114: 3576-82. PMID 20175508 DOI: 10.1021/jp9099495  1
2010 Hohenstein EG, Sherrill CD. Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π - π Journal of Chemical Physics. 132. DOI: 10.1063/1.3426316  1
2009 Sherrill CD, Takatani T, Hohenstein EG. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S. The Journal of Physical Chemistry. A. 113: 10146-59. PMID 19689152 DOI: 10.1021/jp9034375  1
2009 Nyadong L, Hohenstein EG, Galhena A, Lane AL, Kubanek J, Sherrill CD, Fernández FM. Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga. Analytical and Bioanalytical Chemistry. 394: 245-54. PMID 19277616 DOI: 10.1007/s00216-009-2674-3  1
2009 Sherrill CD, Sumpter BG, Sinnokrot MO, Marshall MS, Hohenstein EG, Walker RC, Gould IR. Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. Journal of Computational Chemistry. 30: 2187-93. PMID 19242959 DOI: 10.1002/jcc.21226  1
2009 Hohenstein EG, Sherrill CD. Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer. The Journal of Physical Chemistry. A. 113: 878-86. PMID 19132847 DOI: 10.1021/jp809062x  1
2008 Hohenstein EG, Chill ST, Sherrill CD. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules. Journal of Chemical Theory and Computation. 4: 1996-2000. PMID 26620472 DOI: 10.1021/ct800308k  1
2008 Nyadong L, Hohenstein EG, Johnson K, Sherrill CD, Green MD, Fernández FM. Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu. The Analyst. 133: 1513-22. PMID 18936828 DOI: 10.1039/b809471c  1
2008 Takatani T, Hohenstein EG, Sherrill CD. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy. The Journal of Chemical Physics. 128: 124111. PMID 18376912 DOI: 10.1063/1.2883974  1
2008 Hohenstein EG, Chill ST, Sherrill CD. Assessment of the performance of the M05#2X and M06#2X exchange correlation functionals for noncovalent interactions in biomolecules Journal of Chemical Theory and Computation. 4: 1996-2000. DOI: 10.1021/ct800308k  1
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