Publications of Karsten Reuter

S. Döpking: Error aware analysis of multi-scale reactivity models for chemical surface reactions. Freie Universität Berlin

C. Kunkel: Data-driven Organic Semiconductor Discovery. Technische Universität München

H. Guhl: Density functional theory study of oxygen and water adsorption on SrTiO3(001). Humboldt-Universität Berlin

S. Matera: A First-Principles Based Multiscale Approach from the Electronic to the Continuum Regime: CO Oxidation at RuO2(110). Technische Universität Berlin Berlin

M. Rieger: First-principles based models for lateral interactions of adsorbates. Freie Universität Berlin

A.G. Sanfilippo: An ab-initio study of bilayer graphene using higher order quantum chemical methods. Freie Universität Berlin

E.R. McNellis: First-principles modeling of molecular switches at surfaces. Freie Universität Berlin

R. Gehrke: First-principles basin-hopping for the structure determination of atomic clusters. Freie Universität Berlin

Y. Zhang: First-principles statistical mechanics approach to step decoration at solid surfaces. Freie Universität Berlin

J. Rogal: Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach. Freie Universität Berlin

K. Reuter: First-principles statistical mechanics for oxidation catalysis. Freie Universität Berlin Berlin

T. Huss: Towards a universal machine learning interatomic potential for the xLi₂S-(100 - x)P₂S₅ material class. Technische Universität München

P. König: Generative Adversarial Networks (GANs) for inverse design of RuO₂ surfaces. Technische Universität München

L. Sauerland: Machine-learned interatomic potentials for the syngas conversion on Rhodium. Ludwig-Maximilians-Universität München

N. Bergmann: Investigation of oxidized Cu surfaces using Gaussian Approximation Potentials. Technische Universität München

A. Samtsevych, Y. Song, T. van der Heide, B. Aradi, B. Hourahine, R.J. Maurer, K. Reuter, C. Scheurer and C. Panosetti: DSKO: dancing through DFTB parameterization., in press.

N.S. Müller, A.P. Fellows, B. John, A.E. Naclerio, C. Carbogno, K. Gharagozloo-Hubmann, D. Balaz, R.A. Kowalski, H. Heenen, C. Scheurer, K. Reuter, J.D. Caldwell, M. Wolf, P.R. Kidambi, M. Thämer and A. Paarmann: Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy., in press.

K. Jakob, K. Reuter and J. Margraf: Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials., in press.

E. Landini, K. Reuter and H. Oberhofer: Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications., in press.

F. Neumann, J. Margraf, K. Reuter and A. Bruix: Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm., in press.