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Matthew Hermes
Matthew Hermes
University of Chicago
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Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 024109, 2020
3052020
Computational studies of the isomerization and hydration reactions of acetaldehyde oxide and methyl vinyl carbonyl oxide
KT Kuwata, MR Hermes, MJ Carlson, CK Zogg
The Journal of Physical Chemistry A 114 (34), 9192-9204, 2010
1282010
General-order many-body green’s function method
S Hirata, MR Hermes, J Simons, JV Ortiz
Journal of Chemical Theory and Computation 11 (4), 1595-1606, 2015
572015
Multiconfigurational self-consistent field theory with density matrix embedding: The localized active space self-consistent field method
MR Hermes, L Gagliardi
Journal of chemical theory and computation 15 (2), 972-986, 2019
552019
A computational re-examination of the Criegee intermediate–sulfur dioxide reaction
KT Kuwata, EJ Guinn, MR Hermes, JA Fernandez, JM Mathison, K Huang
The Journal of Physical Chemistry A 119 (41), 10316-10335, 2015
552015
Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian
JM Wahlen-Strothman, TM Henderson, MR Hermes, M Degroote, Y Qiu, ...
The Journal of chemical physics 146 (5), 054110, 2017
382017
Convergence acceleration of parallel Monte Carlo second-order many-body perturbation calculations using redundant walkers
SY Willow, MR Hermes, KS Kim, S Hirata
Journal of chemical theory and computation 9 (10), 4396-4402, 2013
382013
The entropic and enthalpic contributions to force-dependent dissociation kinetics of the pyrophosphate bond
M Hermes, R Boulatov
Journal of the American Chemical Society, 2011
382011
Periodic electronic structure calculations with the density matrix embedding theory
HQ Pham, MR Hermes, L Gagliardi
Journal of Chemical Theory and Computation 16 (1), 130-140, 2019
372019
Second-order many-body perturbation expansions of vibrational Dyson self-energies
MR Hermes, S Hirata
The Journal of Chemical Physics 139 (3), 034111, 2013
372013
Second-order many-body perturbation theory: An eternal frontier
S Hirata, X He, MR Hermes, SY Willow
The Journal of Physical Chemistry A 118 (4), 655-672, 2014
342014
Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitionsá…
MR Hermes, S Hirata
The Journal of chemical physics 143 (10), 102818, 2015
282015
ET; Sun, C.; Sun, S
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
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28
Stochastic many-body perturbation theory for anharmonic molecular vibrations
MR Hermes, S Hirata
The Journal of Chemical Physics 141 (8), 084105, 2014
232014
Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
MR Hermes, M Kešeli, S Hirata
The Journal of Chemical Physics 136 (23), 234109, 2012
212012
Variational localized active space self-consistent field method
MR Hermes, R Pandharkar, L Gagliardi
Journal of Chemical Theory and Computation 16 (8), 4923-4937, 2020
192020
Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian
MR Hermes, J Dukelsky, GE Scuseria
Physical Review C 95 (6), 064306, 2017
172017
A new mixing of nonlocal exchange and nonlocal correlation with multiconfiguration pair-density functional theory
R Pandharkar, MR Hermes, DG Truhlar, L Gagliardi
The Journal of Physical Chemistry Letters 11 (23), 10158-10163, 2020
152020
Diagrammatic theories of anharmonic molecular vibrations
MR Hermes, S Hirata
International Reviews in Physical Chemistry 34 (1), 71-97, 2015
152015
Normal-ordered second-quantized Hamiltonian for molecular vibrations
S Hirata, MR Hermes
The Journal of Chemical Physics 141 (18), 184111, 2014
152014
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Articles 1–20