Volker Settels

According to our database, Volker Settels authored at least 8 papers between 2011 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2022

Automated input structure generation for single-ended reaction path optimizations.

Julian Geiger, Volker Settels, Peter Deglmann, Ansgar Schäfer, Maike Bergeler

J. Comput. Chem., 2022

2019

Correction to Analyzing Learned Molecular Representations for Property Prediction.

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

J. Chem. Inf. Model., 2019

Analyzing Learned Molecular Representations for Property Prediction.

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

J. Chem. Inf. Model., 2019

Are Learned Molecular Representations Ready For Prime Time?

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

CoRR, 2019

2018

Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110).

Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, Reinhold F. Fink

J. Comput. Chem., 2018

2016

Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials.

Daniel Bellinger, Volker Settels, Wenlan Liu, Reinhold F. Fink, Bernd Engels

J. Comput. Chem., 2016

2012

Comparison of the electronic structure of different perylene-based dye-aggregates.

Volker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels

J. Comput. Chem., 2012

2011

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.

Wenlan Liu, Volker Settels, Philipp H. P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels

J. Comput. Chem., 2011