114 citations · 367 across the 18 of their papers we have counts for
18 papers
Roadmap on Attosecond Science
Rocio Borrego Varillas, Pierre Agostini, Fernando Ardana-Lamas +108
Twenty-five years have passed since the first experimental demonstration of attosecond pulses, marking the advent of our ability to resolve and control electron motion in real time…
Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
Alessandro Nicola Nardi, Morgane Vacher
Excited-state intramolecular proton transfer (ESIPT) is a fundamental photochemical process in which photoexcitation induces proton transfer within a molecule, leading to the forma…
Femtosecond Nonadiabatic Confinement of Molecular Dication Yield
Carlos Marante, Lina Fransén, Alexie Boyer +5
Doubly charged molecular cations often carry signatures of electronic correlation and electron-nuclear entanglement present in the parent cation. Here, we produce ethylene dication…
Attochemical control of nuclear motion despite fast electronic decoherence
Lina Fransén, Sandra Gomez, Morgane Vacher
Short-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge o…
Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
Vincent Delmas, Alessandro Nardi Nardi, Isabella C. D. Merritt +3
Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways…
Ultrafast probing of isotope-induced explciit symmetry breaking in ethylene
Alessandro Nicola Nardi, Alexie Boyer, Yaowei Hu +4
Symmetry governs nature's law, yet many of the natural phenomena occur due to the breakdown of symmetry. Here, we show how isotope-induced inversion symmetry breaking influences ul…
Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy
Lina Fransén, Benjamin Roux, Sonia Coriani +2
Spiropyran is a prototype photoswitch that undergoes photoinduced ring-opening via C-O bond fission. The quantum yield for this photochemical reaction is low, with photophysical re…
Photodissociation of Cr(CO)bpy: A non-adiabatic dynamics investigation
Bartosz Ciborowski, Morgane Vacher
Carbonyl complexes of metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mecha…
Simulating Attochemistry: Which Dynamics Method to Use?
Thierry Tran, Anthony Ferté, Morgane Vacher
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes c…
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
Thomas V. Papineau, Denis Jacquemin, Morgane Vacher
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings b…
Dissociation and isomerization following ionization of ethylene: insights from non-adiabatic dynamics simulations
Lina Fransén, Thierry Tran, Saikat Nandi +1
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 migrat…
Sensitivity of K mainline X-ray emission to structural dynamics in iron photosensitizer
Johanna Rogvall, Roshan Singh, Morgane Vacher +1
Photochemistry and photophysics processes involve structures far from equilibrium. In these reactions, there is often strong coupling between nuclear and electronic degrees of free…
Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene
Anthony Ferté, Dane Austin, Allan S. Johnson +4
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dyn…
Correlation Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule
T. Barillot, O. Alexander, B. Cooper +46
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago an…
Origin of vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
Kristjan Kunnus, Morgane Vacher, Tobias C. B. Harlang +38
Disentangling the dynamics of electrons and nuclei during nonadiabatic molecular transformations remains a considerable experimental challenge. Here we have investigated photoinduc…
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Morgane Vacher, Pooria Farahani, Alessio Valentini +4
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 part…
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Morgane Vacher, Anders Brakestad, Hans O. Karlsson +2
Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (includi…
Machine learning applied to single-shot x-ray diagnostics in an XFEL
A. Sanchez-Gonzalez, P. Micaelli, C. Olivier +39
X-ray free-electron lasers (XFELs) are the only sources currently able to produce bright few-fs pulses with tunable photon energies from 100 eV to more than 10 keV. Due to the stoc…