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physics.chem-ph2025
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…
physics.chem-ph2024
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…
physics.chem-ph2024
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…