This review describes how conical intersections affect measured molecular spectra and
simple photofragmentation processes. We consider excitations that result in electron …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Semiclassical simulations of spectrum and dynamics of complex molecules require
statistical sampling of coordinates and momenta. The effects of using thermal and quantum …

Ultrafast dynamics in isolated molecules and molecular clusters - IOPscience Skip to
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The role of electron-and proton-transfer processes in the photophysics of hydrogen-bonded
molecular systems has been investigated with ab initio electronic-structure calculations …

Abstract The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique
which allows treatment of a large number of quantum nuclear degrees of freedom. This …

The direct probing of photochemical dynamics by detecting the electronic coherence
generated during passage through conical intersections is an intriguing challenge. The …

In an effort to illuminate why nature has chosen a particular set of bio-molecular 'building-
blocks' for life, recent years have seen an up-surge of gas-phase spectroscopy experiments …

We experimentally show that N–H bond cleavage in the pyrrole molecule following resonant
electron attachment is allowed and controlled by the motion of the atoms which are not …

Non-adiabatic dynamics simulations were performed for pyrrole at time-dependent density
functional theory level using the trajectory surface hopping approach. Initial conditions were …