162 citations · 475 across the 8 of their papers we have counts for
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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…
A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
Sebastian Mai, Philipp Marquetand, Martin Richter +2
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam…
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
Martin Richter, Philipp Marquetand, Jesús González-Vazquez +2
Ab initio molecular dynamics including non-adiabatic and spin-orbit couplings on equal footing is used to unravel the deactivation of cytosine after UV light absorption. Intersyste…
Coherent Dynamics of the Off-Diagonal Spin-Boson Model in the Ultra-Strong Coupling Regime
Nirmalendu Acharyya, Martin Richter, Benjamin P. Fingerhut
Quantum mechanics describes the unitary time evolution of closed systems. In practice, every quantum system interacts with the environment leading to an irreversible loss of cohere…
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…
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 \…