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Morgane Vacher
Morgane Vacher
Verified email at univ-nantes.fr - Homepage
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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
7292019
OpenMolcas: From source code to insight
I Fernández Galván, M Vacher, A Alavi, C Angeli, F Aquilante, ...
Journal of Chemical Theory and Computation, 2019
7292019
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
7292019
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
3492020
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
2982018
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
1802017
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
1072019
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
1042015
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
962020
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
962020
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
892017
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
892013
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
762023
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
602019
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
572015
The second-order Ehrenfest method
M Vacher, D Mendive-Tapia, MJ Bearpark, MA Robb
Theoretical Chemistry Accounts 133 (7), 1505, 2014
522014
The second-order Ehrenfest method
M Vacher, D Mendive-Tapia, MJ Bearpark, MA Robb
Theoretical Chemistry Accounts 133 (7), 1505, 2014
522014
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
502016
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Articles 1–20