J. Patrick Zobel

TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.

TL;DR: In this article, the authors show that the use of the IPEA shift is not justified and that it should not be used to calculate excited states, at least for organic chromophores.

TL;DR: It is found that there are two distinct ISC reaction pathways involving different electronic states at distinct nuclear configurations, and the high ISC efficiency is explained by the very small electronic and nuclear alterations that the chromophore needs to undergo during the singlet–triplet transition in the dominating ISC pathway after initial dynamics in the singlets manifold.

TL;DR: Surprisingly, the charge-transfer transition from the benzene moiety to the nitro group is found to be quenched by a flow of charge into the opposite direction induced by vibrational motion.

TL;DR: In this article, the authors present the typical workflows and feature the strengths and limitations of different contemporary approaches for simulating photodynamics of transition metal complexes, both in gas phase and in solution from reduced to full dimensionality.