Nonadiabatic dynamics simulations have rapidly become an indispensable tool for
understanding ultrafast photochemical processes in complex systems. Here, we present our …

The excited-state intramolecular charge transfer (ICT) of LD 490 were investigated in
different hydrogen-bond-donating solvents (α scale) on the basis of the Kamlet–Taft …

The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have
been reviewed, with emphasis on recent progress in using the time‐dependent wave packet …

Electronically nonadiabatic dynamics methods based on a self-consistent potential, such as
semiclassical Ehrenfest and coherent switching with decay of mixing, have a number of …

Processes involving nonradiative transitions between electronic states are ubiquitous in
chemistry from spin-forbidden reactions in combustion to light harvesting in solar cells and …

To investigate the extent of nonadiabatic effects in the title reaction, quasi‐classical
trajectory and nonadiabatic quantum scattering as well as the nonadiabatic quantum …

The product alignment and orientation of the title reaction on the ground potential energy
surface of 1 2A′ have been studied using the quasi-classical trajectory method. The …

In this review, some benchmark works by Han and coworkers on the stereodynamics of
typical chemical reactions, triatomic reactions H+ D 2, Cl+ H 2 and O+ H 2 and polyatomic …

A major portion (∼ 98%) of the quantum-classical molecular dynamics approach, namely,
Time-Dependent Discrete Variable Representation (TDDVR) method, is recently …

A surface hop** method with a Monte Carlo procedure for deciding whether to hop at
each step along the classical trajectories used in the semiclassical calculation is discussed …