Morgane Vacher

Identifiants chercheurs

IdHAL :

morgane-vacher

ORCID :

0000-0001-9418-6579

IdRef :

25203340X

ResearcherID :

http://www.researcherid.com/rid/AAL-2417-2020

Présentation

Publications

Article dans une revue (63)

Excited-State Intermolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone : a Non-Adiabatic Dynamics Study Alessandro Nicola Nardi,Morgane Vacher Physical Chemistry Chemical Physics, In press Article dans une revue hal-05488668v1
Femtosecond non-adiabatic confinement of molecular dication yield Carlos Marante,Lina Fransén,Alexie Boyer,Vincent Loriot,Franck Lépineet al. Journal of Physical Chemistry Letters, 2026, 17 (3), pp.797-803. ⟨10.1021/acs.jpclett.5c03271⟩ Article dans une revue hal-05488657v1
Attochemical Control of Nuclear Motion Despite Fast Electronic Decoherence Lina Fransén,Sandra Gomez,Morgane Vacher Journal of Physical Chemistry Letters, 2025, 16 (34), ⟨10.1021/acs.jpclett.5c01895⟩ Article dans une revue hal-05263341v1
Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy Lina Fransén,Benjamin Roux,Sonia Coriani,Saikat Nandi,Morgane Vacher Communications Physics, 2025, 8, pp.263. ⟨10.1038/s42005-025-02175-1⟩ Article dans une revue hal-05263320v1
Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation Bartosz Ciborowski,Morgane Vacher Journal of Computational Chemistry, 2025, 46 (2), ⟨10.1002/jcc.70021⟩ Article dans une revue hal-04892446v1
Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics Vincent Delmas,Alessandro Nicola Nardi,Isabella C. D. Merritt,Anthony Ferté,Ignacio Fdez. Galvánet al. Journal of Chemical Theory and Computation, 2025, 21 (13), pp.6611-6621. ⟨10.1021/acs.jctc.5c00110⟩ Article dans une revue hal-05221538v1
Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene Alessandro Nicola Nardi,Alexie Boyer,Yaowei Hu,Vincent Loriot,Franck Lépineet al. Communications Chemistry, 2025, 8, pp.222. ⟨10.1038/s42004-025-01621-z⟩ Article dans une revue hal-05263331v1
Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene Anthony Ferté,Dane Austin,Allan S Johnson,Felicity Mcgrath,João Pedro Malhadoet al. Physical Review Letters, 2024, 133 (20), pp.203201. ⟨10.1103/physrevlett.133.203201⟩ Article dans une revue hal-04892444v1
Simulating Attochemistry: Which Dynamics Method to Use? Thierry Tran,Anthony Ferté,Morgane Vacher Journal of Physical Chemistry Letters, 2024, 15 (13), pp.3646-3652. ⟨10.1021/acs.jpclett.4c00106⟩ Article dans une revue hal-04590060v1
How to actively learn chemical reactions yields in realtime using stopping criteria † Vincent Delmas,Denis Jacquemin,Aymeric Blondel,Morgane Vacher,Adèle Laurent Reaction Chemistry & Engineering, 2024, 9 (5), pp.1206-1215. ⟨10.1039/D3RE00628J⟩ Article dans une revue hal-04753568v1
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations Lina Fransén,Thierry Tran,Saikat Nandi,Morgane Vacher Journal of Physical Chemistry A, 2024, 128 (8), pp.1457-1465. ⟨10.1021/acs.jpca.3c06512⟩ Article dans une revue hal-04499942v1
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study Thomas Papineau,Denis Jacquemin,Morgane Vacher Journal of Physical Chemistry Letters, 2024, 15 (2), pp.636-643. ⟨10.1021/acs.jpclett.3c03014⟩ Article dans une revue hal-04590057v1
Overview of theoretical research in France on ultrafast processes in molecules Morgane Vacher The European Physical Journal. Special Topics, 2023, 232 (13), pp.2069-2079. ⟨10.1140/epjs/s11734-023-00906-5⟩ Article dans une revue hal-04273600v1
The OpenMolcas &lt;i&gt;Web&lt;/i&gt;: A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni,Ignacio Fdez. Galván,Ali Alavi,Flavia Aleotti,Francesco Aquilanteet al. Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩ Article dans une revue hal-04273607v1
Nonadiabatic Coupling in Trajectory Surface Hopping Isabella Merritt,Denis Jacquemin,Morgane Vacher Journal of Chemical Theory and Computation, 2023, 19 (6), pp.1827-1842. ⟨10.1021/acs.jctc.2c00968⟩ Article dans une revue hal-04273583v1
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation Xiaorui Zhao,Isabella Merritt,Ruiqing Lei,Yinan Shu,Denis Jacqueminet al. Journal of Chemical Theory and Computation, 2023, 19 (19), pp.6577-6588. ⟨10.1021/acs.jctc.3c00813⟩ Article dans une revue hal-04753545v1
ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations Anthony Ferté,Axel Houssin,Nina Albouy,Isabella Merritt,Morgane Vacher Physical Chemistry Chemical Physics, 2023, 25 (14), pp.9761-9765. ⟨10.1039/D3CP00026E⟩ Article dans une revue hal-04273589v1
Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer Johanna Rogvall,Roshan Singh,Morgane Vacher,Marcus Lundberg Physical Chemistry Chemical Physics, 2023, 25 (15), pp.10447-10459. ⟨10.1039/D2CP05671B⟩ Article dans une revue hal-04273596v1
Electron rich substituted β-carboline derivatives: Synthesis and photophysical properties Corentin Maret,Sarah Chebourou,Antoinette de Nicola,Thomas Papineau,Morgane Vacheret al. Dyes and Pigments, 2023, 219, pp.111640. ⟨10.1016/j.dyepig.2023.111640⟩ Article dans une revue hal-04237638v1
Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes Ignacio Fdez. Galván,Anders Brakestad,Morgane Vacher Physical Chemistry Chemical Physics, 2022, 24 (3), pp.1638-1653. ⟨10.1039/D1CP05028A⟩ Article dans une revue hal-03867474v1
Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains Morgane Vacher,Alexie Boyer,Vincent Loriot,Franck Lépine,Saikat Nandi Journal of Physical Chemistry A, 2022, 126 (34), pp.5692-5701. ⟨10.1021/acs.jpca.2c03487⟩ Article dans une revue hal-03766564v1
cis → trans photoisomerisation of azobenzene: a fresh theoretical look Isabella C D Merritt,Denis Jacquemin,Morgane Vacher Physical Chemistry Chemical Physics, 2021, 23 (35), pp.19155-19165. ⟨10.1039/D1CP01873F⟩ Article dans une revue hal-03400760v1
Attochemistry: Is Controlling Electrons the Future of Photochemistry? Isabella C D Merritt,Denis Jacquemin,Morgane Vacher Journal of Physical Chemistry Letters, 2021, 12 (34), pp.8404-8415. ⟨10.1021/acs.jpclett.1c02016⟩ Article dans une revue hal-03400773v1
Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra Dane R Austin,Allan S Johnson,Felicity Mcgrath,David Wood,Lukas Miseikiset al. Scientific Reports, 2021, 11, ⟨10.1038/s41598-021-82232-1⟩ Article dans une revue hal-03400749v1
Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra Dane Austin,Allan Johnson,Felicity Mcgrath,David Wood,Lukas Miseikiset al. Scientific Reports, 2021, 11 (1), ⟨10.1038/s41598-021-82232-1⟩ Article dans une revue hal-03370996v1
Correlation-Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule T. Barillot,O. Alexander,B. Cooper,T. Driver,D. Garrattet al. Physical Review X, 2021, 11 (3), ⟨10.1103/PhysRevX.11.031048⟩ Article dans une revue hal-03400694v1
Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering. Kristjan Kunnus,Morgane Vacher,Tobias Harlang,Kasper Kjær,Kristoffer Haldrupet al. Nature Communications, 2020, 11 (1), pp.634. ⟨10.1038/s41467-020-14468-w⟩ Article dans une revue hal-03018922v1
Machine learning for analysing ab initio molecular dynamics simulations Florian Häse,Ignacio Fdez. Galván,Alán Aspuru-Guzik,Roland Lindh,Morgane Vacher Journal of Physics: Conference Series, 2020, ⟨10.1088/1742-6596/1412/4/042003⟩ Article dans une revue hal-03019214v1
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 Thomaset al. The Journal of Chemical Physics, 2020, 152 (6), pp.064301. ⟨10.1063/1.5129366⟩ Article dans une revue hal-03018926v1
Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics. Morgane Vacher,Kristjan Kunnus,Mickaël Delcey,Kelly Gaffney,Marcus Lundberg Structural Dynamics, 2020, 7 (4), pp.044102. ⟨10.1063/4.0000022⟩ Article dans une revue hal-03018933v1
Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways. Jesper Norell,Michael Odelius,Morgane Vacher Structural Dynamics, 2020, 7 (2), pp.024101. ⟨10.1063/1.5143228⟩ Article dans une revue hal-03018929v1
Modern quantum chemistry with [Open]Molcas Francesco Aquilante,Jochen Autschbach,Alberto Baiardi,Stefano Battaglia,Veniamin Borinet al. The Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩ Article dans une revue hal-02814121v1
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging. Gerardo Raggi,Ignacio Fdez Galván,Christian Ritterhoff,Morgane Vacher,Roland Lindh Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3989-4001. ⟨10.1021/acs.jctc.0c00257⟩ Article dans une revue hal-03018916v1
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions. Mickael Delcey,Lasse Kragh Sørensen,Morgane Vacher,Rafael Couto,Marcus Lundberg Journal of Computational Chemistry, 2019, 40 (19), pp.1789-1799. ⟨10.1002/jcc.25832⟩ Article dans une revue hal-03018909v1
OpenMolcas: From Source Code to Insight Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilanteet al. Journal of Chemical Theory and Computation, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩ Article dans une revue hal-02532225v1
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 Chemical Science, 2019, 10 (8), pp.2298-2307. ⟨10.1039/c8sc04516j⟩ Article dans une revue hal-03018897v1
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
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 The Journal of Chemical Physics, 2018, 149 (9), pp.094108. ⟨10.1063/1.5038428⟩ Article dans une revue hal-03018895v1
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. Bearparket al. Molecular Physics, 2018, ⟨10.1080/00268976.2018.1478136⟩ Article dans une revue hal-03019156v1
Chemi- and Bioluminescence of Cyclic Peroxides Morgane Vacher,Ignacio Fdez. Galván,Bo-Wen Ding,Stefan Schramm,Romain Berraud-Pacheet al. Chemical Reviews, 2018, ⟨10.1021/acs.chemrev.7b00649⟩ Article dans une revue hal-01769524v1
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? Morgane Vacher,Pooria Farahani,Alessio Valentini,Luis Manuel Frutos,Hans Karlssonet al. Journal of Physical Chemistry Letters, 2017, 8 (16), pp.3790-3794. ⟨10.1021/acs.jpclett.7b01668⟩ Article dans une revue hal-03018890v1
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 Chemical Physics, 2017, ⟨10.1016/j.chemphys.2016.10.007⟩ Article dans une revue hal-03019120v1
Transition dynamics in two-photon ionisation Morgane Vacher,Romain Gaillac,Alfred Maquet,Richard Taïeb,Jérémie Caillat Journal of Optics, 2017, 19 (11), pp.114011. ⟨10.1088/2040-8986/aa8f56⟩ Article dans une revue hal-02148404v1
Dynamical Insights into the Decomposition of 1,2-Dioxetane. Morgane Vacher,Anders Brakestad,Hans Karlsson,Ignacio Fdez Galván,Roland Lindh Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2448-2457. ⟨10.1021/acs.jctc.7b00198⟩ Article dans une revue hal-03018887v1
Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence. Morgane Vacher,Michael Bearpark,Michael Robb,João Pedro Malhado Physical Review Letters, 2017, 118 (8), pp.083001. ⟨10.1103/PhysRevLett.118.083001⟩ Article dans une revue hal-03018884v1
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. Ilchenet al. Nature Communications, 2017, ⟨10.1038/ncomms15461⟩ Article dans une revue hal-03019136v1
Electronic and non-adiabatic dynamics: general discussion. Andrew Orr-Ewing,Jan Verlet,Tom Penfold,Russell Minns,Michael Minittiet al. Faraday Discussions, 2016, 194, pp.209-257. ⟨10.1039/c6fd90070d⟩ Article dans une revue hal-03018861v1
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
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 Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, ⟨10.1007/s00214-016-1937-2⟩ Article dans une revue hal-03019093v1
Attosecond processes and X-ray spectroscopy: general discussion. Chris Milne,Peter Weber,Markus Kowalewski,Jon Marangos,Allan Johnsonet al. Faraday Discussions, 2016, 194, pp.427-462. ⟨10.1039/c6fd90071b⟩ Article dans une revue hal-03018866v1
Role of tunnel ionization in high harmonic generation from substituted benzenes. Dane Austin,Felicity Mcgrath,Lukas Miseikis,David Wood,Peter Hawkinset al. Faraday Discussions, 2016, 194, pp.349-368. ⟨10.1039/c6fd00116e⟩ Article dans une revue hal-03018673v1
Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence. Andrew Jenkins,Morgane Vacher,Rebecca Twidale,Michael Bearpark,Michael Robb The Journal of Chemical Physics, 2016, 145 (16), pp.164103. ⟨10.1063/1.4965436⟩ Article dans une revue hal-03018869v1
Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane. Morgane Vacher,Fabio Albertani,Andrew Jenkins,Iakov Polyak,Michael Bearparket al. Faraday Discussions, 2016, 194, pp.95-115. ⟨10.1039/c6fd00067c⟩ Article dans une revue hal-03018873v1
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 The Journal of Chemical Physics, 2016, 144 (10), pp.104110. ⟨10.1063/1.4943273⟩ Article dans une revue hal-03018668v1
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 Journal of Chemical Theory and Computation, 2015, 11 (7), pp.3115-22. ⟨10.1021/acs.jctc.5b00364⟩ Article dans une revue hal-03018592v1
Electronic control of initial nuclear dynamics adjacent to a conical intersection. Morgane Vacher,Jan Meisner,David Mendive-Tapia,Michael Bearpark,Michael Robb Journal of Physical Chemistry A, 2015, 119 (21), pp.5165-72. ⟨10.1021/jp509774t⟩ Article dans une revue hal-03018590v1
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 Physical Review A, 2015, ⟨10.1103/PhysRevA.92.040502⟩ Article dans une revue hal-03019013v1
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 The Journal of Chemical Physics, 2015, 142 (9), pp.094105. ⟨10.1063/1.4913515⟩ Article dans une revue hal-03018591v1
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. Agakeret al. Journal of Physics B: Atomic and Molecular Physics, 2015, ⟨10.1088/0953-4075/48/23/234004⟩ Article dans une revue hal-03019009v1
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 Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2014, 133 (7), ⟨10.1007/s00214-014-1505-6⟩ Article dans une revue hal-02142261v1
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 The Journal of Chemical Physics, 2014, 140 (20), pp.201102. ⟨10.1063/1.4879516⟩ Article dans une revue hal-03018588v1
Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection David Mendive-Tapia,Morgane Vacher,Michael Bearpark,Michael Robb The Journal of Chemical Physics, 2013, 139 (4), pp.044110. ⟨10.1063/1.4815914⟩ Article dans une revue hal-03014778v1
Shedding new light on the role of the Rydberg state in the photochemistry of aniline Roman Spesyvtsev,Oliver Kirkby,Morgane Vacher,Helen Fielding Physical Chemistry Chemical Physics, 2012, 14 (28), pp.9942. ⟨10.1039/C2CP41785E⟩ Article dans une revue hal-03014767v1