OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 769* | 2019 |

OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 729 | 2019 |

OpenMolcas: From source code to insight I Fernández Galván, M Vacher, A Alavi, C Angeli, F Aquilante, ... Journal of Chemical Theory and Computation, 2019 | 729 | 2019 |

OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 729 | 2019 |

OpenMolcas: From Source Code to Insight IF Galván, M Vacher, A Alavi, C Angeli, J Autschbach, JJ Bao, SI Bokarev, ... | 729* | |

Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of Chemical Physics 152 (21), 2020 | 349 | 2020 |

Chemi-and bioluminescence of cyclic peroxides M Vacher, I Fdez. Galván, BW Ding, S Schramm, R Berraud-Pache, ... Chemical reviews 118 (15), 6927-6974, 2018 | 298 | 2018 |

Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence M Vacher, MJ Bearpark, MA Robb, JP Malhado Physical Review Letters 118 (8), 083001, 2017 | 180 | 2017 |

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry F Häse, IF Galván, A Aspuru-Guzik, R Lindh, M Vacher Chemical Science 10 (8), 2298-2307, 2019 | 107 | 2019 |

Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width M Vacher, L Steinberg, AJ Jenkins, MJ Bearpark, MA Robb Physical Review A 92 (4), 040502, 2015 | 104 | 2015 |

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering K Kunnus, M Vacher, TCB Harlang, KS Kjćr, K Haldrup, E Biasin, ... Nature communications 11 (1), 634, 2020 | 96 | 2020 |

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering K Kunnus, M Vacher, TCB Harlang, KS Kjćr, K Haldrup, E Biasin, ... Nature communications 11 (1), 634, 2020 | 96 | 2020 |

Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning. A Sanchez-Gonzalez, P Micaelli, C Olivier, TR Barillot, M Ilchen, ... Nature communications 8, 15461, 2017 | 89 | 2017 |

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection D Mendive-Tapia, M Vacher, MJ Bearpark, MA Robb The Journal of chemical physics 139 (4), 044110, 2013 | 89 | 2013 |

The OpenMolcas *Web*: A Community-Driven Approach to Advancing Computational ChemistryG Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 76 | 2023 |

Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions MG Delcey, LK Sřrensen, M Vacher, RC Couto, M Lundberg Journal of computational chemistry 40 (19), 1789-1799, 2019 | 60 | 2019 |

Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion M Vacher, D Mendive-Tapia, MJ Bearpark, MA Robb The Journal of chemical physics 142 (9), 094105, 2015 | 57 | 2015 |

The second-order Ehrenfest method M Vacher, D Mendive-Tapia, MJ Bearpark, MA Robb Theoretical Chemistry Accounts 133 (7), 1505, 2014 | 52 | 2014 |

The second-order Ehrenfest method M Vacher, D Mendive-Tapia, MJ Bearpark, MA Robb Theoretical Chemistry Accounts 133 (7), 1505, 2014 | 52 | 2014 |

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives M Vacher, MJ Bearpark, MA Robb Theoretical Chemistry Accounts 135 (8), 187, 2016 | 50 | 2016 |