Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

We review the Surface Hop** including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

We examine the many open questions that arise for nonadiabatic dynamics in the presence
of degenerate electronic states, eg, for singlet-to-triplet intersystem crossing where a …

Ab initio excited state photodynamical simulations have entered the mainstream in the past
two decades, bringing techniques of various sophistication and computational requirements …

The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective
in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with …

We studied the photoinduced ultrafast relaxation dynamics of the nucleobase thymine using
gas-phase time-resolved photoelectron spectroscopy. By employing extreme ultraviolet …

The UV photochemistry of small heteroaromatic molecules serves as a testbed for
understanding fundamental photo-induced chemical transformations in moderately complex …

Photochemistry of 3-and 4-methoxyphenyl azide at 266 nm has been studied by means of
the complete active space self-consistent field (CASSCF) and multi-configurational second …

The static gas-phase (“simple”) ultraviolet absorption spectrum of thiophene is investigated
using a combination of a vibronic coupling model Hamiltonian with multi-configuration time …

Thiophene derivatives have become integral to OLEDs, photovoltaics, and photodynamic
therapy research. A deeper understanding of their excited state dynamics and electronic …