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 | 305 | 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 | 128 | 2010 |

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 | 57 | 2015 |

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 | 55 | 2019 |

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 | 55 | 2015 |

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 | 38 | 2017 |

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 |

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 | 38 | 2011 |

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 | 37 | 2019 |

Second-order many-body perturbation expansions of vibrational Dyson self-energies MR Hermes, S Hirata The Journal of Chemical Physics 139 (3), 034111, 2013 | 37 | 2013 |

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 | 34 | 2014 |

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), 102818, 2015 | 28 | 2015 |

ET; Sun, C.; Sun, S Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... N, 0 | 28 | |

Stochastic many-body perturbation theory for anharmonic molecular vibrations MR Hermes, S Hirata The Journal of Chemical Physics 141 (8), 084105, 2014 | 23 | 2014 |

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections MR Hermes, M Keçeli, S Hirata The Journal of Chemical Physics 136 (23), 234109, 2012 | 21 | 2012 |

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 | 19 | 2020 |

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 | 17 | 2017 |

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 | 15 | 2020 |

Diagrammatic theories of anharmonic molecular vibrations MR Hermes, S Hirata International Reviews in Physical Chemistry 34 (1), 71-97, 2015 | 15 | 2015 |

Normal-ordered second-quantized Hamiltonian for molecular vibrations S Hirata, MR Hermes The Journal of Chemical Physics 141 (18), 184111, 2014 | 15 | 2014 |