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 …

Excited state dynamics play a critical role across a broad range of scientific fields.
Importantly, the highly non-equilibrium nature of the states generated by photoexcitation …

On-the-fly non-adiabatic dynamics methods are becoming more important as tools to
characterise the time evolution of a system after absorbing light. These methods, which …

Three methods for non-adiabatic dynamics are compared to highlight their capabilities. Multi-
configurational time-dependent Hartree is a full grid-based solution to the time-dependent …

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

Photoexcitation of green fluorescent protein (GFP) triggers long-range proton transfer along
a “wire” of neighboring protein residues, which, in turn, activates its characteristic green …

We present a new quasi-direct quantum molecular dynamics computational method which
offers a compromise between quantum dynamics using a precomputed potential energy …

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

Gaussian wavepacket methods are becoming popular for the investigation of nonadiabatic
molecular dynamics. In the present work, a recently developed efficient algorithm for the …

In this work, we report a complete analysis by theoretical and spectroscopic methods of the
short-time behaviour of 4-(dimethylamino) benzonitrile (DMABN) in the gas phase as well as …