We report an in-depth analysis of the photo-induced isomerization of the 2-cis-penta-2, 4-
dieniminium cation: a minimal model of the 11-cis retinal protonated Schiff base …

The fewest switches surface hopping (FSSH) method proposed by Tully in 1990 [Tully, J.
Chem. Phys. 93, 1061 (1990)]—along with its many later variations—forms the basis for …

Capturing nuclear dynamics through conical intersections is pivotal to understand the fate of
photoexcited molecules. The concept of a conical intersection, however, belongs to a …

In this paper, we investigate the time evolution of quantum coherence—the off-diagonal
elements of the density matrix of a multistate quantum system—from the perspective of the …

Traditionally, methods designed to investigate the effects of the geometric phase in reaction
dynamics, such as including a vector potential in the nuclear Hamiltonian, necessitate the …

Conical intersections (CIs) play a crucial role in photochemical reactions, offering an efficient
channel for ultrafast non-adiabatic relaxation of excited states. This significantly influences …

A semiclassical method based on surface-hopping techniques is developed to model the
dynamics of radiative association with electronic transitions. It can be proven that this …

Conical intersections are ubiquitous in photochemical processes, where nonadiabatic
transfer induces ultrafast nonradiative decay from an excited state. Although they eluded …

Using Time-Dependent Density Functional Theory (TDDFT) nonlinear nonperturbative
response of the molecular system is studied for photoisomerization reaction. The 1, 3 …

We assess the performance of two different types of basis sets for nonadiabatic quantum
dynamics at conical intersections. The basis sets of both types are generated using …