The last few years have seen a surge in interest (both theoretical and experimental) in the
photochemistry of heteroaromatic molecules (eg azoles, phenols), which has served to …

Time-resolved photoelectron spectroscopy measurements combined with quantum
chemistry and dynamics calculations allow unprecedented insight into the electronic …

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 …

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

Pyrrole and some of its methylated derivatives are aggregated in a controlled way in pulsed
supersonic jet expansions. The cluster N–H stretching dynamics is studied using FTIR and …

Non-adiabatic on-the-fly-dynamics simulations of the photodynamics of pyrrole were
performed at multireference configuration interaction level involving five electronic states …

The photochemical ring opening process in pyrrole has been investigated by performing
classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the …

There has been a substantial amount of theoretical investigations on the photodynamics of
pyrrole, often relying on surface hopping techniques or, if fully quantal, confining the study to …

The ultrafast dynamics of UV‐excited imidazole in the gas phase is investigated by
theoretical nonadiabatic dynamics simulations and experimental time‐resolved …

We have implemented the velocity map imaging technique to study clustering in the pulsed
supersonic expansions of hydrogen bromide in helium, argon, and xenon. The expansions …