Morgane Vacher

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi et al. · The Journal of Chemical Physics · 2020 · 505 citations · Full text

Natural Sciences, Chemistry, Physics +17

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 342 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

Morgane Vacher, Michael J. Bearpark, Michael A. Robb et al. · Physical Review Letters · 2017 · 185 citations · Full text

Natural Sciences, Chemistry, Physics +9

How machine learning can assist the interpretation of <i>ab initio</i> molecular dynamics simulations and conceptual understanding of chemistry

Florian Häse, Ignacio Fdez. Galván, Alán Aspuru‐Guzik et al. · Chemical Science · 2018 · 108 citations · Full text

Natural Sciences, Chemistry, Computer Science +16