Morgane VACHER

Kristjan Kunnus, Morgane Vacher, Tobias Harlang, Kasper Kjær, Kristoffer Haldrup, et al.. Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering.. Nature Communications, Nature Publishing Group, 2020, 11 (1), pp.634. ⟨10.1038/s41467-020-14468-w⟩. ⟨hal-03018922⟩

Florian Häse, Ignacio Fdez. Galván, Alán Aspuru-Guzik, Roland Lindh, Morgane Vacher. Machine learning for analysing ab initio molecular dynamics simulations. Journal of Physics: Conference Series, IOP Publishing, 2020, ⟨10.1088/1742-6596/1412/4/042003⟩. ⟨hal-03019214⟩

Oliver Schalk, Joachim Galiana, Ting Geng, Tobias Larsson, Richard Thomas, et al.. Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives.. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (6), pp.064301. ⟨10.1063/1.5129366⟩. ⟨hal-03018926⟩

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, et al.. Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩. ⟨hal-02814121⟩

Morgane Vacher, Kristjan Kunnus, Mickaël Delcey, Kelly Gaffney, Marcus Lundberg. Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics.. Structural Dynamics, AIP Publishing, 2020, 7 (4), pp.044102. ⟨10.1063/4.0000022⟩. ⟨hal-03018933⟩

Jesper Norell, Michael Odelius, Morgane Vacher. Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways.. Structural Dynamics, AIP Publishing, 2020, 7 (2), pp.024101. ⟨10.1063/1.5143228⟩. ⟨hal-03018929⟩

Gerardo Raggi, Ignacio Fdez Galván, Christian Ritterhoff, Morgane Vacher, Roland Lindh. Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging.. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (6), pp.3989-4001. ⟨10.1021/acs.jctc.0c00257⟩. ⟨hal-03018916⟩

Mickael Delcey, Lasse Kragh Sørensen, Morgane Vacher, Rafael Couto, Marcus Lundberg. Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions.. Journal of Computational Chemistry, Wiley, 2019, 40 (19), pp.1789-1799. ⟨10.1002/jcc.25832⟩. ⟨hal-03018909⟩

Florian Häse, Ignacio Fdez Galván, Alán Aspuru-Guzik, Roland Lindh, Morgane Vacher. How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry.. Chemical Science , The Royal Society of Chemistry, 2019, 10 (8), pp.2298-2307. ⟨10.1039/c8sc04516j⟩. ⟨hal-03018897⟩

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, et al.. OpenMolcas: From Source Code to Insight. Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩. ⟨hal-02532225⟩

Andrew Jenkins, K Eryn Spinlove, Morgane Vacher, Graham Worth, Michael Robb. The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations.. Journal of Chemical Physics, American Institute of Physics, 2018, 149 (9), pp.094108. ⟨10.1063/1.5038428⟩. ⟨hal-03018895⟩

Morgane Vacher, Ignacio Fdez. Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, et al.. Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews, American Chemical Society, 2018, ⟨10.1021/acs.chemrev.7b00649⟩. ⟨hal-01769524⟩

Ignacio Fdez. Galván, Hannes Gustafsson, Morgane Vacher. Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms. ChemPhotoChem, Wiley, 2018. ⟨hal-03019196⟩

Iakov Polyak, Andrew J. Jenkins, Morgane Vacher, Marine E. F. Bouduban, Michael J. Bearpark, et al.. Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine. Molecular Physics, Taylor & Francis, 2018, ⟨10.1080/00268976.2018.1478136⟩. ⟨hal-03019156⟩

Morgane Vacher, Anders Brakestad, Hans Karlsson, Ignacio Fdez Galván, Roland Lindh. Dynamical Insights into the Decomposition of 1,2-Dioxetane.. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (6), pp.2448-2457. ⟨10.1021/acs.jctc.7b00198⟩. ⟨hal-03018887⟩

Morgane Vacher, Pooria Farahani, Alessio Valentini, Luis Manuel Frutos, Hans Karlsson, et al.. How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?. Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (16), pp.3790-3794. ⟨10.1021/acs.jpclett.7b01668⟩. ⟨hal-03018890⟩

A. Sanchez-Gonzalez, P. Micaelli, C. Olivier, T. R. Barillot, M. Ilchen, et al.. Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning. Nature Communications, Nature Publishing Group, 2017, ⟨10.1038/ncomms15461⟩. ⟨hal-03019136⟩

Morgane Vacher, Michael Bearpark, Michael Robb, João Pedro Malhado. Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence.. Physical Review Letters, American Physical Society, 2017, 118 (8), pp.083001. ⟨10.1103/PhysRevLett.118.083001⟩. ⟨hal-03018884⟩

K. E. Spinlove, Morgane Vacher, M. Bearpark, M. A. Robb, G. A. Worth. Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules. Chemical Physics, Elsevier, 2017, ⟨10.1016/j.chemphys.2016.10.007⟩. ⟨hal-03019120⟩

Morgane Vacher, Romain Gaillac, Alfred Maquet, Richard Taïeb, Jérémie Caillat. Transition dynamics in two-photon ionisation. Journal of Optics, Institute of Physics (IOP), 2017, 19 (11), pp.114011. ⟨10.1088/2040-8986/aa8f56⟩. ⟨hal-02148404⟩

Andrew Jenkins, Morgane Vacher, Michael Bearpark, Michael Robb. Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations.. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (10), pp.104110. ⟨10.1063/1.4943273⟩. ⟨hal-03018668⟩

Dane Austin, Felicity Mcgrath, Lukas Miseikis, David Wood, Peter Hawkins, et al.. Role of tunnel ionization in high harmonic generation from substituted benzenes.. Faraday Discussions, Royal Society of Chemistry, 2016, 194, pp.349-368. ⟨10.1039/c6fd00116e⟩. ⟨hal-03018673⟩

Romain Gaillac, Morgane Vacher, Alfred Maquet, Richard Taïeb, Jérémie Caillat. Attosecond photoemission dynamics encoded in real-valued continuum wave functions. Physical Review A, American Physical Society, 2016, 93 (1). ⟨hal-01955571⟩

Andrew Orr-Ewing, Jan Verlet, Tom Penfold, Russell Minns, Michael Minitti, et al.. Electronic and non-adiabatic dynamics: general discussion.. Faraday Discussions, Royal Society of Chemistry, 2016, 194, pp.209-257. ⟨10.1039/c6fd90070d⟩. ⟨hal-03018861⟩

Morgane Vacher, Fabio Albertani, Andrew Jenkins, Iakov Polyak, Michael Bearpark, et al.. Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.. Faraday Discussions, Royal Society of Chemistry, 2016, 194, pp.95-115. ⟨10.1039/c6fd00067c⟩. ⟨hal-03018873⟩

Andrew Jenkins, Morgane Vacher, Rebecca Twidale, Michael Bearpark, Michael Robb. Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence.. Journal of Chemical Physics, American Institute of Physics, 2016, 145 (16), pp.164103. ⟨10.1063/1.4965436⟩. ⟨hal-03018869⟩

Chris Milne, Peter Weber, Markus Kowalewski, Jon Marangos, Allan Johnson, et al.. Attosecond processes and X-ray spectroscopy: general discussion.. Faraday Discussions, Royal Society of Chemistry, 2016, 194, pp.427-462. ⟨10.1039/c6fd90071b⟩. ⟨hal-03018866⟩

Morgane Vacher, Michael Bearpark, Michael Robb. Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, ⟨10.1007/s00214-016-1937-2⟩. ⟨hal-03019093⟩

A. Sanchez-Gonzalez, T. R. Barillot, R. J. Squibb, P. Kolorenč, M. Agaker, et al.. Auger electron and photoabsorption spectra of glycine in the vicinity of the oxygen K-edge measured with an X-FEL. Journal of Physics B: Atomic and Molecular Physics, Institute of Physics (IOP), 2015, ⟨10.1088/0953-4075/48/23/234004⟩. ⟨hal-03019009⟩

Morgane Vacher, Lee Steinberg, Andrew J. Jenkins, Michael J. Bearpark, Michael A. Robb. Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width. Physical Review A, American Physical Society 2015, ⟨10.1103/PhysRevA.92.040502⟩. ⟨hal-03019013⟩

Morgane Vacher, David Mendive-Tapia, Michael Bearpark, Michael Robb. Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion.. Journal of Chemical Physics, American Institute of Physics, 2015, 142 (9), pp.094105. ⟨10.1063/1.4913515⟩. ⟨hal-03018591⟩

Morgane Vacher, Jan Meisner, David Mendive-Tapia, Michael Bearpark, Michael Robb. Electronic control of initial nuclear dynamics adjacent to a conical intersection.. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (21), pp.5165-72. ⟨10.1021/jp509774t⟩. ⟨hal-03018590⟩

Jan Meisner, Morgane Vacher, Michael Bearpark, Michael Robb. Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States.. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (7), pp.3115-22. ⟨10.1021/acs.jctc.5b00364⟩. ⟨hal-03018592⟩

Morgane Vacher, David Mendive-Tapia, Michael J. Bearpark, Michael A. Robb. The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2014, 133 (7), ⟨10.1007/s00214-014-1505-6⟩. ⟨hal-02142261⟩

Morgane Vacher, Michael Bearpark, Michael Robb. Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations.. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (20), pp.201102. ⟨10.1063/1.4879516⟩. ⟨hal-03018588⟩

David Mendive-Tapia, Morgane Vacher, Michael Bearpark, Michael Robb. Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (4), pp.044110. ⟨10.1063/1.4815914⟩. ⟨hal-03014778⟩

Roman Spesyvtsev, Oliver Kirkby, Morgane Vacher, Helen Fielding. Shedding new light on the role of the Rydberg state in the photochemistry of aniline. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (28), pp.9942. ⟨10.1039/C2CP41785E⟩. ⟨hal-03014767⟩

Michael A. Robb, Andrew J. Jenkins, Morgane Vacher. How Nuclear Motion Affects Coherent Electron Dynamics in Molecules. Attosecond Molecular Dynamics, 2018. ⟨hal-03019343⟩

J M Dahlström, Morgane Vacher, Alfred Maquet, Jérémie Caillat, Stefan Haessler. Photoionization time delays. Markus Kitzler; Stefanie Gräfe. Ultrafast Dynamics Driven by Intense Light Pulses, Springer, 2016, 978-3-319-20172-6. ⟨hal-01164799⟩