| 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), 2020 | 676 | 2020 |
| 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 | 140 | 2010 |
| 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 | 81 | 2019 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 78 | 2023 |
| 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 | 74 | 2015 |
| 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 | 70 | 2015 |
| 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 | 66 | 2019 |
| ET; Sun, C.; Sun, S Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... N, 0 | 66 | |
| 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 | 47 | 2011 |
| Second-order many-body perturbation expansions of vibrational Dyson self-energies MR Hermes, S Hirata The Journal of Chemical Physics 139 (3), 2013 | 42 | 2013 |
| Excited states of crystalline point defects with multireference density matrix embedding theory A Mitra, HQ Pham, R Pandharkar, MR Hermes, L Gagliardi The Journal of Physical Chemistry Letters 12 (48), 11688-11694, 2021 | 41 | 2021 |
| 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), 2017 | 40 | 2017 |
| 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 | 39 | 2014 |
| 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 | 38 | 2013 |
| 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 | 34 | 2020 |
| 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 | 32 | 2020 |
| Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions … MR Hermes, S Hirata The Journal of chemical physics 143 (10), 2015 | 29 | 2015 |
| Periodic density matrix embedding for co adsorption on the mgo (001) surface A Mitra, MR Hermes, M Cho, V Agarawal, L Gagliardi The Journal of Physical Chemistry Letters 13 (32), 7483-7489, 2022 | 27 | 2022 |
| Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy … C Zhou, MR Hermes, D Wu, JJ Bao, R Pandharkar, DS King, D Zhang, ... Chemical Science 13 (26), 7685-7706, 2022 | 25 | 2022 |
| Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections MR Hermes, M Keçeli, S Hirata The Journal of Chemical Physics 136 (23), 2012 | 23 | 2012 |
