Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

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 power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

We present an open-source MLatom@ XACS software ecosystem for on-the-fly surface
hop** nonadiabatic dynamics based on the Landau–Zener–Belyaev–Lebedev algorithm …

This study investigates velocity adjustment directions after hop** in surface hop**
dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we …

The biradicaloid character of different types of polycyclic aromatic hydrocarbons (PAHs)
based on small band gaps is an important descriptor to assess their opto-electronic …

The most common surface hop** dynamics algorithms require velocity adjustment after
hop** to ensure total-energy conservation. Based on the semiclassical analysis, this …

This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the
n→ 3s Rydberg S 2 state. It stems from our contribution to the Special Topic of the Journal of …

Computational simulation has become accepted as a third mode of discovery, together with
theory and experimentation, 1 and atomistic molecular simulation is one of the most widely …