Research that explores the chemistry of Earth's atmosphere is central to the current
understanding of global challenges such as climate change, stratospheric ozone depletion …

This Perspective offers an overview of the applications of the exact factorization of the
electronnuclear wavefunction to the domain of theoretical photochemistry, where the aim is …

We introduce an interface between PySpawn, a simulation package to run ab initio multiple
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …

Nonadiabatic dynamics simulations have become a standard approach to explore
photochemical reactions. Such simulations require underlying potential energy surfaces and …

Using the recently developed multistate mapping approach to surface hopping (multistate
MASH) method combined with SA (3)-CASSCF (12, 12)/aug-cc-pVDZ electronic structure …

This work is part of a prediction challenge that invited theoretical/computational chemists to
predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser …

Computer simulation has long been an essential partner of ultrafast experiments, allowing
the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data …

Quantum dynamics simulations are becoming a standard tool for simulating photo-excited
molecular systems involving a manifold of coupled states, known as non-adiabatic …

A comprehensive computational study of the gas-phase photodissociation dynamics of
methanol is presented. Using a multiconfigurational active space based method (RASSCF) …

Simulations of photochemical reaction dynamics have been a challenge to the theoretical
chemistry community for some time. In an effort to determine the predictive character of …