162 citations · 524 across the 9 of their papers we have counts for
13 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…
The quest to simulate excited-state dynamics of transition metal complexes
J. Patrick Zobel, Leticia Gonzalez
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the st…
Stark control of a chiral fluoroethylene derivative
Daniel Kinzel, Philipp Marquetand, Leticia González
Hydrogen dissociation is an unwanted competing pathway if a torsional motion around the C=C double bond in a chiral fluoroethylene derivative, namely (4-methylcyclohexylidene) fluo…
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…
Validating Fewest-Switches Surface Hopping in the Presence of Laser Fields
Moritz Heindl, Leticia González
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is ev…