292 citations · 1.1k across the 20 of their papers we have counts for
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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…
Insights into the Deactivation of 5-Bromouracil after UV Excitation
Francesca Peccati, Sebastian Mai, Leticia González
5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer the…
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 \…
Direct Observation of Molecular Oxygen Production from Carbon Dioxide
Seyedreza Larimian, Sonia Erattupuzha, Sebastian Mai +5
Oxygen () is one of the most important elements required to sustain life. The concentration of on Earth has been accumulated over millions of years and has a direct conn…