Understanding the relaxation pathways of photoexcited molecules is essential to gain
atomistic-level insight into photochemistry. We performed a time-resolved study of ultrafast …

We present an ab initio study of the rovibronic spectra of sulphur monoxide (32S16O) using
internally contracted multireference configuration interaction (ic-MRCI) method and aug-cc …

The ultrafast structural, Jahn–Teller (JT) driven, electronic coherence mediated quantum
dynamics in the CH4+ and CD4+ cations that follows sudden ionization using an XUV …

We report on fully quantum electronic-nuclear dynamics following sudden ionization from
the neutral in the three lowest electronic states of the CH4+ and CD4+ cations. There is a …

Diamondoids, of which adamantane (C 10 H 16) is the simplest representative, constitute an
intriguing class of carbon based nanomaterials with interesting chemical, mechanical and …

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds of primary importance in
the field of organic semiconductors, with applications in both organic electronics and …

We derive expansion formulas up to arbitrary order in vibrational coordinates for the
tetrahedral and octahedral vibronic Hamiltonians that involve T and E states, and t and e …

Motivated by recent measurements of the subfemtosecond structural rearrangement in the
methane cation using high-harmonic generation technology, here, we attempt an ab initio …

An ab initio study of the rovibronic spectra for the cyano radical (CN) based on a diabatic
representation is presented. This work considers 17 electronic states, 59 dipole moment …

In this work, CH4+ cations were formed in helium droplets and investigated with infrared
laser spectroscopy. The observed infrared bands are assigned to the C2v isomer of the …