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

Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

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 …

In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

Nonadiabatic dynamics simulations have become a standard approach to explore
photochemical reactions. Such simulations require underlying potential energy surfaces and …

We present a theoretical framework for a hybrid linear vibronic coupling model
electrostatically embedded into a molecular mechanics environment, termed the linear …

The reliability of different parameters in the surface hopping method is assessed for a
vibronic coupling model of a challenging transition metal complex, where a large number of …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

The photodissociation of thioformaldehyde is an archetypal system for the study of
competition between internal conversion and intersystem crossing, which involves its two …