Volker Settels - Publications, H-index & Citations

Volker Settels

basf se, carl-bosch straße 38, ludwigshafen am rhein, 67056 germany

18H指数

58论文数

2.9K被引数

收录论文 15

发表时间

AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry AIMNet2-NSE：一种适用于开壳化学的可转移反应性神经网络势能

Angewandte Chemie International Edition

IF16.9

2025-12-16

OAAI

Dr. Bhupalee Kalita; Dr. Roman Zubatyuk; Dr. Dylan M. Anstine; Dr. Maike Bergeler; Dr. Volker Settels; Dr. Conrad Stork; Dr. Sebastian Spicher; Dr. Olexandr Isayev

Automated input structure generation for single-ended reaction path optimizations 用于单端反应路径优化的自动输入结构生成

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-07-22

PREAI

Geiger, Julian; Settels, Volker; Deglmann, Peter; Schaefer, Ansgar; Bergeler, Maike

Analyzing Learned Molecular Representations for Property Prediction (vol 59, pg 3370, 2019)

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-12-09

OAAI

Yang, Kevin; Swanson, Kyle; Jin, Wengong; Coley, Connor; Eiden, Philipp; Gao, Hua; Guzman-Perez, Angel; Hopper, Timothy; Kelley, Brian; Mathea, Miriam; Palmer, Andrew; Settels, Volker; Jaakkola, Tommi; Jensen, Klavs; Barzilay, Regina

Analyzing Learned Molecular Representations for Property Prediction 分析学习的分子表示以进行属性预测

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-07-30

1.0K

OAAI

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2018-02-05

OAAI

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

Multi-scale modelling of heat transfer in polyurethane foams

CHEMICAL ENGINEERING SCIENCE

IF4.3

2017-11-01

OAAI

Ferkl, Pavel; Toulec, Milos; Laurini, Erik; Pricl, Sabrina; Fermeglia, Maurizio; Auffarth, Stefan; Eling, Berend; Settels, Volker; Kosek, Juraj

Influence of a Polarizable Surrounding on the Electronically Excited States of Aggregated Perylene Materials

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2016-03-30

PREAI

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

A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2015-08-24

PREAI

Liu, Wenlan; Lunkenheimer, Bernd; Settels, Volker; Engels, Bernd; Fink, Reinhold F.; Koehn, Andreas

Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2014-06-19

PREAI

Settels, Volker; Schubert, Alexander; Tafipolski, Maxim; Liu, Wenlan; Stehr, Vera; Topczak, Anna K.; Pflaum, Jens; Deibel, Carsten; Fink, Reinhold F.; Engel, Volker; Engels, Bernd

Structure-property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state

CHEMICAL SCIENCE

IF7.4

2014-01-01

PREAI

Jimenez, Angel J.; Lin, Mei-Jin; Burschka, Christian; Becker, Johannes; Settels, Volker; Engels, Bernd; Wuerthner, Frank

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2012-04-19

PREAI

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

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2011-04-11

OAAI

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

Understanding Ground- and Excited-State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2009-10-07

108

PREAI

Zhao, Hong-Mei; Pfister, Johannes; Settels, Volker; Renz, Manuel; Kaupp, Martin; Dehm, Volker C.; Wuerthner, Frank; Fink, Reinhold F.; Engels, Bernd

The conformations of 13-vertex ML2C2B10 metallacarboranes:: Experimental and computational studies

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2007-02-22

PREAI

Dalby, Kelly J.; Ellis, David; Erhardt, Stefan; McIntosh, Ruaraidh D.; Macgregor, Stuart A.; Rae, Karen; Rosair, Georgina M.; Settels, Volker; Welch, Alan J.; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.

A computational study of the methanolysis of palladium-acyl bonds

CHEMICAL COMMUNICATIONS

IF4.2

2007-01-01

PREAI

Donald, Steven M. A.; Macgregor, Stuart A.; Settels, Volker; Cole-Hamilton, David J.; Eastham, Graham R.

研究方向