Theory Department

Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.


Recent publications

 

Bingqing Cheng, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel, Tamas Stenczel, Bonan Zhu, Volker L. Deringer, Noam Bernstein, Johannes T. Margraf, Karsten Reuter, and Gabor CsanyiAcc. Chem. Res. 53, 1981 (2020)

Mapping materials and molecules

Bingqing Cheng, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel, Tamas Stenczel, Bonan Zhu, Volker L. Deringer, Noam Bernstein, Johannes T. Margraf, Karsten Reuter, and Gabor Csanyi
Acc. Chem. Res. 53, 1981 (2020)

Nicolas G. Hörmann, Nicola Marzari, and Karsten Reuter npj Computational Materials,  6, 136 (2020)

Electrosorption at metal surfaces from first principles          

Nicolas G. Hörmann, Nicola Marzari, and Karsten Reuter 
npj Computational Materials,  6, 136 (2020)

Sina Stocker, Gabor Csanyi, Karsten Reuter, and Johannes T. Margraf
Nature Communications 11, 5505 (2020)

Machine learning in chemical reaction space

Sina Stocker, Gabor Csanyi, Karsten Reuter, and Johannes T. Margraf
Nature Communications 11, 5505 (2020)

Jakob Timmermann et al.Phys. Rev. Lett. 125, 206101 (2020).

IrO2 Surface complexions identified through machine learning and surface investigations

Jakob Timmermann et al.
Phys. Rev. Lett. 125, 206101 (2020).

Martin Deimel, Karsten Reuter, and Mie AndersenACS Catal. 10, 13729 (2020)

Active site representation in first-principles microkinetic models: data-enhanced computational screening for improved methanation catalysts

Martin Deimel, Karsten Reuter, and Mie Andersen
ACS Catal. 10, 13729 (2020)

Wenbin Xu, Mie Andersen, and Karsten ReuterACS Catal. 11, 734 (2021)

Data-driven descriptor engineering and refined scaling relations for predicting transition metal oxide reactivity

Wenbin Xu, Mie Andersen, and Karsten Reuter
ACS Catal. 11, 734 (2021)

Johannes T. Margraf, and Karsten ReuterNature Commun. 12, 344 (2021)

Pure non-local machine-learned density functional theory for electron correlation

Johannes T. Margraf, and Karsten Reuter
Nature Commun. 12, 344 (2021)

Simon Wengert, Gábor Csányi, Karsten Reuter, Johannes T. MargrafChemical Science, Advance Article (2021)

Data-efficient machine learning for molecular crystal structure prediction

Simon Wengert, Gábor Csányi, Karsten Reuter, Johannes T. Margraf
Chemical Science, Advance Article (2021)

C. Griesser, H. Li, E. M. Wernig, D. Winkler, N. Shakibi Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter, and J. Kunze-LiebhäuserACS Catal. 11, 4920 (2021)

True nature of the transition-metal carbide/liquid interface determines its reactivity

C. Griesser, H. Li, E. M. Wernig, D. Winkler, N. Shakibi Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter, and J. Kunze-Liebhäuser
ACS Catal. 11, 4920 (2021)

Theory Department News

Prof. Dr. Karsten Reuter, director of the Department of Theory, is co-coordinator of a new priority program funded by the German Research Foundation (DFG). The program, based at Westfälische Wilhelms-Universität (WWU) Münster, investigates the use and development of machine learning for molecular applications. more

Scientists from the University of Innsbruck and the Theory Department of the Fritz-Haber-Institute find highly dynamic structural changes at the surface of working Copper electrocatalysts. These changes turn out to be key to the high performance and could be a design target for future improved catalysts. more

Prof. Dr. Karsten Reuter is a new Director at the Fritz Haber Institute of the Max Planck Society in Berlin. Reuter previously held the position of Professor of Theoretical Chemistry at the Technical University of Munich and was Spokesperson for the „e-conversion“ Excellence Cluster, which is funded by the German Research Foundation (DFG). The distinguished scientist will take over the Department of Theory on the 1st of March part-time. He will be at the FHI full-time from the 1st of August. more

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