Time-resolved photoelectron spectroscopy of non-adiabatic processes in isolated molecules
in molecular beams and aqueous solutions at ambient temperatures is discussed. In the …

ABSTRACT The Time Dependent Discrete Variable Representation (TDDVR) method was
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …

We present a formulation of nonadiabatic dynamics “on the fly” combining time-dependent
density functional theory using localized Gaussian basis sets with Tully's stochastic fewest …

A comprehensive vibronic coupling model based on the time-dependent wavepacket
approach is derived to simulate linear optical processes, such as one-photon absorbance …

A nonadiabatic electronic transition through a conical intersection was studied by pump-
probe photoelectron imaging spectroscopy with a 22 fs time resolution in the benchmark …

We construct theoretically “exact “and numerically “accurate” Beyond Born‐Oppenheimer
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …

The effect of a dissipative environment on the ultrafast nonadiabatic dynamics at conical
intersections is analyzed for a two-state two-mode model chosen to represent the S2 (ππ*) …

We present the first fully quantum-mechanical dynamical study of the ππ*→ nπ* decay in
photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5 …

We recently implemented our parallelized quantum-classical dynamical approach, known as
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …

In this article, Beyond Born–Oppenheimer (BBO) treatment is implemented to construct
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …