Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …

We present an exact decomposition of the complete wave function for a system of nuclei and
electrons evolving in a time-dependent external potential. We derive formally exact …

that the complete wavefunction for a system of electrons and nuclei evolving in a time-
dependent external potential can be exactly factorized into an electronic wavefunction and a …

Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …

Multi-electron, multi-proton transfer is important in a wide spectrum of processes spanning
biological, chemical and physical systems. These reactions have attracted significant …

We examine a molecular bridge connecting two metallic electrodes. We find that an
electronic current passing across the bridge can cause a vibrational instability of the …

This unique volume offers a clear perspective of the relevant methodology relating to the
chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges …

We prove both analytically and numerically that the total angular momentum of a molecular
system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when …

We show that standard Ehrenfest dynamics does not conserve linear and angular
momentum when using a basis of truncated adiabatic states. However, we also show that …