Volker Settels

Publication Activity (10 Years)

Years Active: 2011-2022
Publications (10 Years): 6

Top Topics

Clustering Procedure

Set Of Training Images

Individual Differences

Protein Structure Prediction

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Julian Geiger, Volker Settels, Peter Deglmann, Ansgar Schäfer, Maike Bergeler
Automated input structure generation for single-ended reaction path optimizations. J. Comput. Chem. 43 (24) (2022)
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
Correction to Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59 (12) (2019)
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
Are Learned Molecular Representations Ready For Prime Time? CoRR (2019)
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59 (8) (2019)
Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, Reinhold F. Fink
Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). J. Comput. Chem. 39 (14) (2018)
Daniel Bellinger, Volker Settels, Wenlan Liu, Reinhold F. Fink, Bernd Engels
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. J. Comput. Chem. 37 (17) (2016)
Volker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels
Comparison of the electronic structure of different perylene-based dye-aggregates. J. Comput. Chem. 33 (18) (2012)
Wenlan Liu, Volker Settels, Philipp H. P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels
Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. J. Comput. Chem. 32 (9) (2011)