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Volker Settels
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2020 – today
- 2022
- [j7]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): 1662-1674 (2022)
2010 – 2019
- 2019
- [j6]Kevin Yang, Kyle Swanson
Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59(8): 3370-3388 (2019) - [j5]Kevin Yang, Kyle Swanson
Correction to Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59(12): 5304-5305 (2019) - [i1]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 abs/1904.01561 (2019) - 2018
- [j4]Jaita Banerjee, Stefan Behnle
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): 844-852 (2018) - 2016
- [j3]Daniel Bellinger, Volker Settels, Wenlan Liu
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. J. Comput. Chem. 37(17): 1601-1610 (2016) - 2012
- [j2]Volker Settels, Wenlan Liu
Comparison of the electronic structure of different perylene-based dye-aggregates. J. Comput. Chem. 33(18): 1544-1553 (2012) - 2011
- [j1]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): 1971-1981 (2011)
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