Search Results - "Vacher, Morgane"

Overview of theoretical research in France on ultrafast processes in molecules by Vacher, Morgane

“…Ultrafast processes initiated in molecules by light or collision are extremely widespread. The intrinsic timescale of nuclear motion is the femtosecond (1 fs =…”
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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence by Vacher, Morgane, Bearpark, Michael J, Robb, Michael A, Malhado, João Pedro

“…Knowledge about the electronic motion in molecules is essential for our understanding of chemical reactions and biological processes. The advent of attosecond…”
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Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width by Vacher, Morgane, Steinberg, Lee, Jenkins, Andrew J., Bearpark, Michael J., Robb, Michael A.

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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives by Vacher, Morgane, Bearpark, Michael J., Robb, Michael A.

“…In this article, we outline the current state-of-the-art “on-the-fly” methods for non-adiabatic dynamics, highlighting the similarities and differences between…”
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Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra by Austin, Dane R., Johnson, Allan S., McGrath, Felicity, Wood, David, Miseikis, Lukas, Siegel, Thomas, Hawkins, Peter, Harvey, Alex, Mašín, Zdeněk, Patchkovskii, Serguei, Vacher, Morgane, Malhado, João Pedro, Ivanov, Misha Y., Smirnova, Olga, Marangos, Jon P.

“…We present a new methodology for measuring few-femtosecond electronic and nuclear dynamics in both atoms and polyatomic molecules using multidimensional high…”
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Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways by Norell, Jesper, Odelius, Michael, Vacher, Morgane

“…Ultrafast non-adiabatic dynamics of the small heteroaromatic compound 2-thiopyridone has been studied with surface hopping simulations based on…”
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Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics by Vacher, Morgane, Kunnus, Kristjan, Delcey, Mickaël G., Gaffney, Kelly J., Lundberg, Marcus

“…Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission…”
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How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? by Vacher, Morgane, Farahani, Pooria, Valentini, Alessio, Frutos, Luis Manuel, Karlsson, Hans O, Fdez. Galván, Ignacio, Lindh, Roland

“…Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of…”
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Shedding new light on the role of the Rydberg state in the photochemistry of aniline by Spesyvtsev, Roman, Kirkby, Oliver M, Vacher, Morgane, Fielding, Helen H

“…Efficient electronic relaxation following the absorption of ultraviolet light is crucial for the photostability of biological chromophores, so understanding…”
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Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study by Papineau, Thomas V., Jacquemin, Denis, Vacher, Morgane

“…Nonadiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy…”
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Simulating Attochemistry: Which Dynamics Method to Use? by Tran, Thierry, Ferté, Anthony, Vacher, Morgane

“…Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses to control the formation of photoproducts. Such…”
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Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations by Fransén, Lina, Tran, Thierry, Nandi, Saikat, Vacher, Morgane

“…Photoionized and electronically excited ethylene C2H4 + can undergo H-loss, H2-loss, and ethylene–ethylidene isomerization, where the latter entails a hydrogen…”
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Chemi- and Bioluminescence of Cyclic Peroxides by Vacher, Morgane, Fdez. Galván, Ignacio, Ding, Bo-Wen, Schramm, Stefan, Berraud-Pache, Romain, Naumov, Panče, Ferré, Nicolas, Liu, Ya-Jun, Navizet, Isabelle, Roca-Sanjuán, Daniel, Baader, Wilhelm J, Lindh, Roland

“…Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the phenomenon and its sibling, chemiluminescence, have impacted society with…”
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Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics by Merritt, Isabella C. D., Jacquemin, Denis, Vacher, Morgane

“…Photochemical reactions are widely modeled using the popular trajectory surface hopping (TSH) method, an affordable mixed quantum-classical approximation to…”
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OpenMolcas: From Source Code to Insight by Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

“…In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already…”
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Attochemistry: Is Controlling Electrons the Future of Photochemistry? by Merritt, Isabella C. D, Jacquemin, Denis, Vacher, Morgane

“…Controlling matter with light has always been a great challenge, leading to the ever-expanding field of photochemistry. In addition, since the first generation…”
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Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains by Vacher, Morgane, Boyer, Alexie, Loriot, Vincent, Lépine, Franck, Nandi, Saikat

“…Following ionization by an extreme ultraviolet (XUV) attosecond pulse train, a polyatomic molecule can be promoted to more-than-one excited states of the…”
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Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene by 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 wave packets, inducing complex dynamics. In this Letter, we simulate the…”
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How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry by Häse, Florian, Fdez Galván, Ignacio, Aspuru-Guzik, Alán, Lindh, Roland, Vacher, Morgane

“…Molecular dynamics simulations are often key to the understanding of the mechanism, rate and yield of chemical reactions. One current challenge is the in-depth…”
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry by Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

“…The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible…”
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