Publications by authors named "Volker Settels"

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AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry.
Bhupalee Kalita, Roman Zubatyuk, Dylan M Anstine, Maike Bergeler, Volker Settels

Angew Chem Int Ed Engl· December 2025

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ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents.
Lagnajit Pattanaik, Angiras Menon, Volker Settels, Kevin A Spiekermann, Zipei Tan

J Phys Chem B· November 2023

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Automated input structure generation for single-ended reaction path optimizations.
Julian Geiger, Volker Settels, Peter Deglmann, Ansgar Schäfer, Maike Bergeler

J Comput Chem· September 2022

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Insights into the stabilization of photolabile UV-absorbers in sunscreens.
Bernd Herzog, Jochen Giesinger, Volker Settels

Photochem Photobiol Sci· December 2020

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Correction to Analyzing Learned Molecular Representations for Property Prediction.
Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Volker Settels

J Chem Inf Model· December 2019

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Analyzing Learned Molecular Representations for Property Prediction.
Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Volker Settels

J Chem Inf Model· August 2019

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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

J Comput Chem· May 2018

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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· June 2016

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A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems.
Wenlan Liu, Bernd Lunkenheimer, Volker Settels, Bernd Engels, Reinhold F Fink

J Chem Phys· August 2015

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Identification of ultrafast relaxation processes as a major reason for inefficient exciton diffusion in perylene-based organic semiconductors.
Volker Settels, Alexander Schubert, Maxim Tafipolski, Wenlan Liu, Vera Stehr

J Am Chem Soc· July 2014

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Theoretical analysis of the relaxation dynamics in perylene bisimide dimers excited by femtosecond laser pulses.
Alexander Schubert, Mirjam Falge, Martin Kess, Volker Settels, Stefan Lochbrunner

J Phys Chem A· February 2014

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Similarities and differences in the optical response of perylene-based hetero-bichromophores and their monomeric units.
Ulrike Selig, Patrick Nuernberger, Volker Dehm, Volker Settels, Marcel Gsänger

Chemphyschem· May 2013

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Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates.
Alexander Schubert, Volker Settels, Wenlan Liu, Frank Würthner, Christoph Meier

J Phys Chem Lett· March 2013

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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· July 2012

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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

J Comput Chem· July 2011

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Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations.
Hong-Mei Zhao, Johannes Pfister, Volker Settels, Manuel Renz, Martin Kaupp

J Am Chem Soc· November 2009

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The conformations of 13-vertex ML2C2B10 metallacarboranes: experimental and computational studies.
Kelly J Dalby, David Ellis, Stefan Erhardt, Ruaraidh D McIntosh, Stuart A Macgregor, Volker Settels

J Am Chem Soc· March 2007

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A computational study of the methanolysis of palladium-acyl bonds.
Steven M A Donald, Stuart A Macgregor, Volker Settels, David J Cole-Hamilton, Graham R Eastham

Chem Commun (Camb)· February 2007

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