Research interests

  • Predictive-quality multiscale materials modeling

  • Data analytics and machine learning

  • Energy conversion at interfaces, including heat dissipation

  • Heterogeneous oxidation catalysis and electrocatalysis, including oxide formation and corrosion

  • Surface nanotechnology, including molecular electronics, adsorption dynamics and self-assembly

  • Novel (catalytic and energy) materials, especially framework materials and solid-state electrolytes

Research Units in UniSysCat

Awards (selection)

2021 Elected Henriette-Herz Scout, Alexander von Humboldt Society
2018 MPG Frontiers Award for Chemical Energy Conversion
2005 MPG Independent Junior Group Award

Prof. Dr. Karsten Reuter
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Theory Department
Faradayweg 4-6
14195 Berlin
+49 30 8413 4700

Publications (selection)

C. Kunkel, J.T. Margraf, K. Chen, H. Oberhofer, and K. Reuter, Active Discovery of Organic Semiconductors, Nature Commun. 12, 2422 (2021)

J.T. Margraf and K. Reuter, Pure, Non-local, Machine-Learned Density Functional Theory for Electron Correlation, Nature Commun. 12, 344 (2021)

S. Stocker, G. Csányi, K. Reuter, J.T. Margraf, Machine Learning in Chemical Reaction Space, Nature Commun. 11, 5505 (2020)

A. Bruix, J.T. Margraf, M. Andersen, K. Reuter, First-Principles Based Multiscale Modeling of Heterogeneous Catalysis, Nature Catal. 2, 659 (2019)

D. Opalka, C. Scheurer, K. Reuter, Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers, ACS Catal. 9, 4944 (2019)

M. Andersen, S.V. Levchenko, M. Scheffler, K. Reuter, Beyond Scaling Relations for the Description of Catalytic Materials, ACS Catal. 9, 2752 (2019)

H.H. Heenen, C. Scheurer, K. Reuter, Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials, Nano Lett. 17, 3884 (2017)

K. Reuter, Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis, Catal. Lett. 146, 541 (2016)

C. Schober, K. Reuter, H. Oberhofer, Virtual Screening for High Carrier Mobility in Organic Semiconductors, J. Phys. Chem. Lett. 7, 3973 (2016)

A.C. Luntz, J. Voss, K. Reuter, Interfacial Challenges in Solid-State Li Ion Batteries, J. Phys. Chem. Lett. 6, 4599 (2015)