519 citations · 3k across the 38 of their papers we have counts for
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WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials
Michael Gastegger, Ludwig Schwiedrzik, Marius Bittermann +2
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies o…
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Michael Gastegger, Jörg Behler, Philipp Marquetand
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unp…
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…
A general method to describe intersystem crossing dynamics in trajectory surface hopping
Sebastian Mai, Philipp Marquetand, Leticia González
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological an…