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 …

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 …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …

The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …

An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …

We study several recent mean-field semiclassical dynamics methods, focusing on the ability
to recover detailed balance for long time (equilibrium) populations. We focus especially on …

The problem associated with the zero-point energy (ZPE) leak in classical trajectory
calculations is well known. Since ZPE is a manifestation of the quantum uncertainty …