Morgane Vacher

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Publications

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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-04892446 v1
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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 Malhado et al.
Physical Review Letters, 2024, 133 (20), pp.203201. ⟨10.1103/physrevlett.133.203201⟩
Article dans une revue hal-04892444 v1
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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-04590060 v1
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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-04753568 v1
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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-04499942 v1
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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-04590057 v1
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The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni , Ignacio Fdez. Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante et al.
Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩
Article dans une revue hal-04273607 v1
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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-04273600 v1
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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-04273583 v1
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Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation

Xiaorui Zhao , Isabella Merritt , Ruiqing Lei , Yinan Shu , Denis Jacquemin et al.
Journal of Chemical Theory and Computation, 2023, 19 (19), pp.6577-6588. ⟨10.1021/acs.jctc.3c00813⟩
Article dans une revue hal-04753545 v1
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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
Physical Chemistry Chemical Physics, 2023, 25 (14), pp.9761-9765. ⟨10.1039/D3CP00026E⟩
Article dans une revue hal-04273589 v1
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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
Physical Chemistry Chemical Physics, 2023, 25 (15), pp.10447-10459. ⟨10.1039/D2CP05671B⟩
Article dans une revue hal-04273596 v1
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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 et al.
Dyes and Pigments, 2023, 219, pp.111640. ⟨10.1016/j.dyepig.2023.111640⟩
Article dans une revue hal-04237638 v1
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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-03867474 v1
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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
Journal of Physical Chemistry A, 2022, 126 (34), pp.5692-5701. ⟨10.1021/acs.jpca.2c03487⟩
Article dans une revue hal-03766564 v1
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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 et al.
Scientific Reports, 2021, 11, ⟨10.1038/s41598-021-82232-1⟩
Article dans une revue hal-03400749 v1
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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-03400760 v1
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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-03400773 v1

Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra

Dane Austin , Allan Johnson , Felicity Mcgrath , David Wood , Lukas Miseikis et al.
Scientific Reports, 2021, 11 (1), ⟨10.1038/s41598-021-82232-1⟩
Article dans une revue hal-03370996 v1

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 et al.
Nature Communications, 2020, 11 (1), pp.634. ⟨10.1038/s41467-020-14468-w⟩
Article dans une revue hal-03018922 v1

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 et al.
The Journal of Chemical Physics, 2020, 152 (6), pp.064301. ⟨10.1063/1.5129366⟩
Article dans une revue hal-03018926 v1

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-03019214 v1
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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
Structural Dynamics, 2020, 7 (4), pp.044102. ⟨10.1063/4.0000022⟩
Article dans une revue hal-03018933 v1
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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
Structural Dynamics, 2020, 7 (2), pp.024101. ⟨10.1063/1.5143228⟩
Article dans une revue hal-03018929 v1
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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
Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3989-4001. ⟨10.1021/acs.jctc.0c00257⟩
Article dans une revue hal-03018916 v1
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Modern quantum chemistry with [Open]Molcas

Francesco Aquilante , Jochen Autschbach , Alberto Baiardi , Stefano Battaglia , Veniamin Borin et al.
The Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
Article dans une revue hal-02814121 v1

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-03018909 v1

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván , Morgane Vacher , Ali Alavi , Celestino Angeli , Francesco Aquilante et al.
Journal of Chemical Theory and Computation, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
Article dans une revue hal-02532225 v1

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-03018897 v1

Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms

Ignacio Fdez. Galván , Hannes Gustafsson , Morgane Vacher
ChemPhotoChem, 2018
Article dans une revue hal-03019196 v1

Chemi- and Bioluminescence of Cyclic Peroxides

Morgane Vacher , Ignacio Fdez. Galván , Bo-Wen Ding , Stefan Schramm , Romain Berraud-Pache et al.
Chemical Reviews, 2018, ⟨10.1021/acs.chemrev.7b00649⟩
Article dans une revue hal-01769524 v1

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-03018895 v1

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 et al.
Molecular Physics, 2018, ⟨10.1080/00268976.2018.1478136⟩
Article dans une revue hal-03019156 v1
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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-02148404 v1

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-03019120 v1

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

Morgane Vacher , Pooria Farahani , Alessio Valentini , Luis Manuel Frutos , Hans Karlsson et al.
Journal of Physical Chemistry Letters, 2017, 8 (16), pp.3790-3794. ⟨10.1021/acs.jpclett.7b01668⟩
Article dans une revue hal-03018890 v1

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-03018887 v1

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-03018884 v1

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 et al.
Nature Communications, 2017, ⟨10.1038/ncomms15461⟩
Article dans une revue hal-03019136 v1

Electronic and non-adiabatic dynamics: general discussion.

Andrew Orr-Ewing , Jan Verlet , Tom Penfold , Russell Minns , Michael Minitti et al.
Faraday Discussions, 2016, 194, pp.209-257. ⟨10.1039/c6fd90070d⟩
Article dans une revue hal-03018861 v1

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-01955571 v1

Attosecond processes and X-ray spectroscopy: general discussion.

Chris Milne , Peter Weber , Markus Kowalewski , Jon Marangos , Allan Johnson et al.
Faraday Discussions, 2016, 194, pp.427-462. ⟨10.1039/c6fd90071b⟩
Article dans une revue hal-03018866 v1
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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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, ⟨10.1007/s00214-016-1937-2⟩
Article dans une revue hal-03019093 v1

Role of tunnel ionization in high harmonic generation from substituted benzenes.

Dane Austin , Felicity Mcgrath , Lukas Miseikis , David Wood , Peter Hawkins et al.
Faraday Discussions, 2016, 194, pp.349-368. ⟨10.1039/c6fd00116e⟩
Article dans une revue hal-03018673 v1

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-03018869 v1

Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.

Morgane Vacher , Fabio Albertani , Andrew Jenkins , Iakov Polyak , Michael Bearpark et al.
Faraday Discussions, 2016, 194, pp.95-115. ⟨10.1039/c6fd00067c⟩
Article dans une revue hal-03018873 v1

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-03018668 v1

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-03019013 v1

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-03018590 v1

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-03018592 v1

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-03018591 v1

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 et al.
Journal of Physics B: Atomic and Molecular Physics, 2015, ⟨10.1088/0953-4075/48/23/234004⟩
Article dans une revue hal-03019009 v1

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-02142261 v1

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-03018588 v1

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-03014778 v1

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-03014767 v1