41 citations · 83 across the 4 of their papers we have counts for
3 papers
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Philipp Marquetand, Martin Richter, Jesús González-Vázquez +2
Nonadiabatic ab initio molecular dynamics (MD) including spin-orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to…
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai, Thomas Müller, Felix Plasser +3
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the CO…
The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping
Sebastian Mai, Martin Richter, Philipp Marquetand +1
We report ab initio excited-state dynamics simulations on isolated thymine to investigate the mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the \…