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)

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)

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)

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)

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; et al. (CoRR, 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; et al. (J. Chem. Inf. Model., 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; et al. (J. Chem. Inf. Model., 2019)

Automated input structure generation for single-ended reaction path optimizations. - Julian Geiger; Volker Settels; Peter Deglmann; Ansgar Schäfer; Maike Bergeler (J. Comput. Chem., 2022)