Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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

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 Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …

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 …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …