292 citations · 790 across the 9 of their papers we have counts for
18 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…
Additive polarizabilities in ionic liquids
Carlos ES Bernardes, Karina Shimizu, José Nuno Canongia Lopes +4
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes an…
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…
Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes
Michael Gastegger, Clemens Kauffmann, Jörg Behler +1
Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example are fragmentation…
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…