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Quantitative wave function analysis for excited states of transition metal complexes
Sebastian Mai, Felix Plasser, Johann Dorn +3
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In…
Ultrafast Intersystem Crossing in SO and Nucleobases
Sebastian Mai, Martin Richter, Philipp Marquetand +1
Mixed quantum-classical dynamics simulations show that intersystem crossing between singlet and triplet states in SO and in nucleobases takes place on an ultrafast timescale (f…
Excitation of Nucleobases from a Computational Perspective II: Dynamics
Sebastian Mai, Martin Richter, Philipp Marquetand +1
This Chapter is devoted to unravel the relaxation processes taking place after photoexcitation of isolated DNA/RNA nucleobases in gas phase from a time-dependent perspective. To th…
A general method to describe intersystem crossing dynamics in trajectory surface hopping
Sebastian Mai, Philipp Marquetand, Leticia González
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 an…