Volker Settels

BASF (Germany) — Germany

Materials Science · Physical Sciences

18h-index2.8kcitations43works1.02yr avg
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Research Topics

Machine Learning in Materials Science(13), Computational Drug Discovery Methods(12), Photochemistry and Electron Transfer Studies(8), Spectroscopy and Quantum Chemical Studies(6), Crystallization and Solubility Studies(6)

Publications43 total

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie International Edition·2025· 1 citedOpen Access
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie·2025Open Access
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry
2025· 2 citedOpen Access
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents
The Journal of Physical Chemistry B·2023· 15 cited
Dataset for "ConfSolv: Prediction of solute conformer free energies across a range of solvents"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Dataset for "ConfSolv: Prediction of solute conformer free energies across a range of solvents"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Dataset for "ConfSolv: Prediction of solute conformer free energies across a range of solvents"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Automated input structure generation for single‐ended reaction path optimizations
Journal of Computational Chemistry·2022· 3 cited
Photokinetics of oil soluble 1,3,5-Triazine UV filters in combination with Butyl Methoxydibenzoylmethane or with Diethylamino Hydroxybenzoyl Hexyl Benzoate
Journal of Photochemistry and Photobiology·2021· 7 citedOpen Access
Insights into the stabilization of photolabile UV-absorbers in sunscreens
Photochemical & Photobiological Sciences·2020· 19 cited
Correction to Analyzing Learned Molecular Representations for Property Prediction
Journal of Chemical Information and Modeling·2019· 36 citedOpen Access
Analyzing Learned Molecular Representations for Property Prediction
2019· 5 citedOpen Access
Analyzing Learned Molecular Representations for Property Prediction
Journal of Chemical Information and Modeling·2019· 1.6k citedOpen Access
Are Learned Molecular Representations Ready for Prime Time?
2019· 15 citedOpen Access
Are Learned Molecular Representations Ready for Prime Time?
2019· 27 citedOpen Access
Analyzing Learned Molecular Representations for Property Prediction
2019· 113 citedOpen Access
Analyzing Learned Molecular Representations for Property Prediction
arXiv (Cornell University)·2019· 204 citedOpen Access
Comparison of the periodic slab approach with the finite cluster description of metal–organic interfaces at the example of PTCDA on Ag(110)
Journal of Computational Chemistry·2018· 21 citedOpen Access
Multi-scale modelling of heat transfer in polyurethane foams
Chemical Engineering Science·2017· 45 citedOpen Access
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials
Journal of Computational Chemistry·2016· 14 cited
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Frequent Co-authors

Bernd Engels(16), Philipp Eiden(10), Reinhold F. Fink(9), Frank Würthner(8), Kevin Yang(7), Wengong Jin(7), Connor W. Coley(7), Angel Guzmán-Pérez(7), Miriam Mathea(7), Tommi Jaakkola(7), Klavs F. Jensen(7), Regina Barzilay(7), Kyle Swanson(6), Hua Gao(6), Timothy Hopper(6), Andrew Palmer(6), Wenlan Liu(6), Brian Kelley(5), Stuart A. Macgregor(5), Ángel J. Jiménez(4)