Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …

We apply" molecular dynamics with quantum transitions"(MDQT), a surface-hopping method
previously used only for electronic transitions, to proton transfer in solution, where the …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

In this chapter, the authors discuss their recent development of the ab initio multiple
spawning (AIMS) method which solves the elecronic and nuclear Schrödinger equations …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …

Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and
theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is …

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-
atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential …

A theoretical approach exploiting molecular dynamics simulations to treat adiabatic proton
transfer between an acid AH and a base B in a polar, aprotic solvent is presented. The …

Intramolecular proton transfer in the ground and the lowest two excited electronic states of
malonaldehyde has been investigated by using density functional and post‐Hartree–Fock …