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

We inspect the origin of the inverted singlet–triplet gap (INVEST) and slow change in the
reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner …

We present a theoretical framework for a hybrid linear vibronic coupling model
electrostatically embedded into a molecular mechanics environment, termed the linear …

Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in
electronically excited molecules. Its accuracy depends strongly on the quality of the potential …

Photoinduced dynamics in solution is governed by mutual solute–solvent interactions, which
give rise to phenomena like solvatochromism, the Stokes shift, dual fluorescence, or charge …

Nonadiabatic molecular dynamics (NAMD) has become an essential computational
technique for studying the photophysical relaxation of molecular systems after light …

We simulate the nonadiabatic molecular dynamics of ammonia photodissociation in the
presence of an external laser field by using an approximate Floquet Hamiltonian. The dipole …

The kinetics of electronically inelastic quenching of O2 (a 1Δ g) and O2 (b 1Σ g+) by
collisions with O (3P) have been investigated using mixed quantum-classical trajectories …

The photoisomerization dynamics of azo-escitalopram, a synthetic photoswitchable inhibitor
of the human serotonin transporter, is investigated in both gas-phase and water. We use the …

We theoretically investigate the salient features of stepwise excited-state intramolecular
double proton transfer (ESIDPT) in 1, 8-dihydroxynaphthalene-2, 7-dicarbaldehyde (DHDA) …