214 citations · 1.2k across the 18 of their papers we have counts for
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Roaming leads to amino acid photodamage: A deep learning study of tyrosine
Julia Westermayr, Michael Gastegger, Dora Vörös +4
Although the amino acid tyrosine is among the main building blocks of life, its photochemistry is not fully understood. Traditional theoretical simulations are neither accurate eno…
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…