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

1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

We present a current, up-to-date review of the surface hopping methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …

The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …

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 paper the authors address the problem of internal consistency in trajectory surface
hopping methods, ie, the requirement that the fraction of trajectories running on each …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hopping framework. While keeping the …