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Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations
Lina Fransén
,
Thierry Tran
,
Saikat Nandi
,
Morgane Vacher
Article dans une revue
hal-04499942v1
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Overview of theoretical research in France on ultrafast processes in molecules
Morgane Vacher
Article dans une revue
hal-04273600v1
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ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations
Anthony Ferté
,
Axel Houssin
,
Nina Albouy
,
Isabella Merritt
,
Morgane Vacher
Article dans une revue
hal-04273589v1
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Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer
Johanna Rogvall
,
Roshan Singh
,
Morgane Vacher
,
Marcus Lundberg
Article dans une revue
hal-04273596v1
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Electron rich substituted β-carboline derivatives: Synthesis and photophysical properties
Corentin Maret
,
Sarah Chebourou
,
Antoinette de Nicola
,
Thomas Papineau
,
Morgane Vacher
Article dans une revue
hal-04237638v1
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni
,
Ignacio Fdez. Galván
,
Ali Alavi
,
Flavia Aleotti
,
Francesco Aquilante
Article dans une revue
hal-04273607v1
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Nonadiabatic Coupling in Trajectory Surface Hopping
Isabella Merritt
,
Denis Jacquemin
,
Morgane Vacher
Article dans une revue
hal-04273583v1
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Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains
Morgane Vacher
,
Alexie Boyer
,
Vincent Loriot
,
Franck Lépine
,
Saikat Nandi
Article dans une revue
hal-03766564v1
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Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Ignacio Fdez. Galván
,
Anders Brakestad
,
Morgane Vacher
Article dans une revue
hal-03867474v1
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cis → trans photoisomerisation of azobenzene: a fresh theoretical look
Isabella C D Merritt
,
Denis Jacquemin
,
Morgane Vacher
Article dans une revue
hal-03400760v1
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Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra
Dane Austin
,
Allan Johnson
,
Felicity Mcgrath
,
David Wood
,
Lukas Miseikis
Article dans une revue
hal-03370996v1
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Attochemistry: Is Controlling Electrons the Future of Photochemistry?
Isabella Merritt
,
Denis Jacquemin
,
Morgane Vacher
Article dans une revue
hal-03400773v1
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Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra
Dane R Austin
,
Allan S Johnson
,
Felicity Mcgrath
,
David Wood
,
Lukas Miseikis
Article dans une revue
hal-03400749v1
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Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics.
Morgane Vacher
,
Kristjan Kunnus
,
Mickaël Delcey
,
Kelly Gaffney
,
Marcus Lundberg
Article dans une revue
hal-03018933v1
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Modern quantum chemistry with [Open]Molcas
Francesco Aquilante
,
Jochen Autschbach
,
Alberto Baiardi
,
Stefano Battaglia
,
Veniamin Borin
Article dans une revue
hal-02814121v1
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Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging.
Gerardo Raggi
,
Ignacio Fdez Galván
,
Christian Ritterhoff
,
Morgane Vacher
,
Roland Lindh
Article dans une revue
hal-03018916v1
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Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways.
Jesper Norell
,
Michael Odelius
,
Morgane Vacher
Article dans une revue
hal-03018929v1
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Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering.
Kristjan Kunnus
,
Morgane Vacher
,
Tobias Harlang
,
Kasper Kjær
,
Kristoffer Haldrup
Article dans une revue
hal-03018922v1
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Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives.
Oliver Schalk
,
Joachim Galiana
,
Ting Geng
,
Tobias Larsson
,
Richard Thomas
Article dans une revue
hal-03018926v1
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Machine learning for analysing ab initio molecular dynamics simulations
Florian Häse
,
Ignacio Fdez. Galván
,
Alán Aspuru-Guzik
,
Roland Lindh
,
Morgane Vacher
Article dans une revue
hal-03019214v1
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How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry.
Florian Häse
,
Ignacio Fdez Galván
,
Alán Aspuru-Guzik
,
Roland Lindh
,
Morgane Vacher
Article dans une revue
hal-03018897v1
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Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions.
Mickael Delcey
,
Lasse Kragh Sørensen
,
Morgane Vacher
,
Rafael Couto
,
Marcus Lundberg
Article dans une revue
hal-03018909v1
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OpenMolcas: From Source Code to Insight
Ignacio Fdez. Galván
,
Morgane Vacher
,
Ali Alavi
,
Celestino Angeli
,
Francesco Aquilante
Article dans une revue
hal-02532225v1
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Chemi- and Bioluminescence of Cyclic Peroxides
Morgane Vacher
,
Ignacio Fdez. Galván
,
Bo-Wen Ding
,
Stefan Schramm
,
Romain Berraud-Pache
Article dans une revue
hal-01769524v1
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The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations.
Andrew Jenkins
,
K Eryn Spinlove
,
Morgane Vacher
,
Graham Worth
,
Michael Robb
Article dans une revue
hal-03018895v1
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Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine
Iakov Polyak
,
Andrew J. Jenkins
,
Morgane Vacher
,
Marine E. F. Bouduban
,
Michael J. Bearpark
Article dans une revue
hal-03019156v1
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Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms
Ignacio Fdez. Galván
,
Hannes Gustafsson
,
Morgane Vacher
ChemPhotoChem, 2018
Article dans une revue
hal-03019196v1
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How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Morgane Vacher
,
Pooria Farahani
,
Alessio Valentini
,
Luis Manuel Frutos
,
Hans Karlsson
Article dans une revue
hal-03018890v1
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Dynamical Insights into the Decomposition of 1,2-Dioxetane.
Morgane Vacher
,
Anders Brakestad
,
Hans Karlsson
,
Ignacio Fdez Galván
,
Roland Lindh
Article dans une revue
hal-03018887v1
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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence.
Morgane Vacher
,
Michael Bearpark
,
Michael Robb
,
João Pedro Malhado
Article dans une revue
hal-03018884v1
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Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning
A. Sanchez-Gonzalez
,
P. Micaelli
,
C. Olivier
,
T. R. Barillot
,
M. Ilchen
Article dans une revue
hal-03019136v1
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Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules
K. E. Spinlove
,
Morgane Vacher
,
M. Bearpark
,
M. A. Robb
,
G. A. Worth
Article dans une revue
hal-03019120v1
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Transition dynamics in two-photon ionisation
Morgane Vacher
,
Romain Gaillac
,
Alfred Maquet
,
Richard Taïeb
,
Jérémie Caillat
Article dans une revue
hal-02148404v1
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Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.
Morgane Vacher
,
Fabio Albertani
,
Andrew Jenkins
,
Iakov Polyak
,
Michael Bearpark
Article dans une revue
hal-03018873v1
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Role of tunnel ionization in high harmonic generation from substituted benzenes.
Dane Austin
,
Felicity Mcgrath
,
Lukas Miseikis
,
David Wood
,
Peter Hawkins
Article dans une revue
hal-03018673v1
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Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence.
Andrew Jenkins
,
Morgane Vacher
,
Rebecca Twidale
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018869v1
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Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations.
Andrew Jenkins
,
Morgane Vacher
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018668v1
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Electronic and non-adiabatic dynamics: general discussion.
Andrew Orr-Ewing
,
Jan Verlet
,
Tom Penfold
,
Russell Minns
,
Michael Minitti
Article dans une revue
hal-03018861v1
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Attosecond photoemission dynamics encoded in real-valued continuum wave functions
Romain Gaillac
,
Morgane Vacher
,
Alfred Maquet
,
Richard Taïeb
,
Jérémie Caillat
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2016, 93 (1)
Article dans une revue
hal-01955571v1
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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
Morgane Vacher
,
Michael J Bearpark
,
Michael A Robb
Article dans une revue
hal-03019093v1
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Attosecond processes and X-ray spectroscopy: general discussion.
Chris Milne
,
Peter Weber
,
Markus Kowalewski
,
Jon Marangos
,
Allan Johnson
Article dans une revue
hal-03018866v1
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Auger electron and photoabsorption spectra of glycine in the vicinity of the oxygen K-edge measured with an X-FEL
A. Sanchez-Gonzalez
,
T. R. Barillot
,
R. J. Squibb
,
P. Kolorenč
,
M. Agaker
Article dans une revue
hal-03019009v1
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Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States.
Jan Meisner
,
Morgane Vacher
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018592v1
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Electronic control of initial nuclear dynamics adjacent to a conical intersection.
Morgane Vacher
,
Jan Meisner
,
David Mendive-Tapia
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018590v1
|
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Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width
Morgane Vacher
,
Lee Steinberg
,
Andrew J. Jenkins
,
Michael J. Bearpark
,
Michael A. Robb
Article dans une revue
hal-03019013v1
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Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion.
Morgane Vacher
,
David Mendive-Tapia
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018591v1
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Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations.
Morgane Vacher
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03018588v1
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The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics
Morgane Vacher
,
David Mendive-Tapia
,
Michael J. Bearpark
,
Michael A. Robb
Article dans une revue
hal-02142261v1
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Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection
David Mendive-Tapia
,
Morgane Vacher
,
Michael Bearpark
,
Michael Robb
Article dans une revue
hal-03014778v1
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Shedding new light on the role of the Rydberg state in the photochemistry of aniline
Roman Spesyvtsev
,
Oliver Kirkby
,
Morgane Vacher
,
Helen Fielding
Article dans une revue
hal-03014767v1
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