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pro vyhledávání: '"Vacher, Morgane"'
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic dynamics method
Externí odkaz:
http://arxiv.org/abs/2405.17276
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet this aspect i
Externí odkaz:
http://arxiv.org/abs/2405.17271
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond extreme ultrav
Externí odkaz:
http://arxiv.org/abs/2405.17266
Photochemistry and photophysics processes involve structures far from equilibrium. In these reactions, there is often strong coupling between nuclear and electronic degrees of freedom. For first-row transition metals, K$\beta$ X-ray emission spectros
Externí odkaz:
http://arxiv.org/abs/2405.15615
Autor:
Ferté, Anthony, Austin, Dane, Johnson, Allan S., McGrath, Felicity, Malhado, João Pedro, Marangos, Jon P., Vacher, Morgane
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets of (deuterat
Externí odkaz:
http://arxiv.org/abs/2309.08269
Autor:
Maret, Corentin, Chebourou, Sarah, De Nicola, Antoinette, Papineau, Thomas V., Vacher, Morgane, Jacquemin, Denis, Ulrich, Gilles
Publikováno v:
In Dyes and Pigments November 2023 219
Autor:
Kunnus, Kristjan, Vacher, Morgane, Harlang, Tobias C. B., Kjær, Kasper S., Haldrup, Kristoffer, Biasin, Elisa, van Driel, Tim B., Pápa, Mátyás, Chabera, Pavel, Liu, Yizhu, Tatsuno, Hideyuki, Timm, Cornelia, Källman, Erik, Delcey, Mickaël, Hartsock, Robert W., Reinhard, Marco E., Koroidov, Sergey, Laursen, Mads G., Hansen, Frederik B., Vester, Peter, Christensen, Morten, Sandberg, Lise, Németh, Zoltán, Szemes, Dorottya Sárosiné, Bajnóczi, Éva, Alonso-Mori, Roberto, Glownia, James M., Nelson, Silke, Sikorski, Marcin, Sokaras, Dimosthenis, Lemke, Henrik T., Canton, Sophie, Møller, Klaus B., Nielsen, Martin M., Vankó, György, Wärnmark, Kenneth, Sundström, Villy, Persson, Petter, Lundberg, Marcus, Uhlig, Jens, Gaffney, Kelly J.
Disentangling the dynamics of electrons and nuclei during nonadiabatic molecular transformations remains a considerable experimental challenge. Here we have investigated photoinduced electron transfer dynamics following a metal-to-ligand charge-trans
Externí odkaz:
http://arxiv.org/abs/1910.13099
Autor:
Vacher, Morgane
The emergence of attosecond techniques has opened up the possibility to experimentally probe changes in the electron distribution, that until now have been treated as instantaneous. Photoionisation of molecules with attosecond (broad bandwidth) pulse
Externí odkaz:
https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.733087
Autor:
Vacher, Morgane, Farahani, Pooria, Valentini, Alessio, Frutos, Luis Manuel, Karlsson, Hans O., Galván, Ignacio Fdez., Lindh, Roland
Publikováno v:
J. Phys. Chem. Lett. 8, 3790-3794 (2017)
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of 1,2-dioxetane
Externí odkaz:
http://arxiv.org/abs/1708.04114
Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction have been sim
Externí odkaz:
http://arxiv.org/abs/1705.02852