Publications of Karsten Reuter

Thesis - PhD (27)

2022
Thesis - PhD
Döpking, S.: Error aware analysis of multi-scale reactivity models for chemical surface reactions. Freie Universität Berlin
2021
Thesis - PhD
Kunkel, C.: Data-driven Organic Semiconductor Discovery. Technische Universität München
2010
Thesis - PhD
Guhl, H.: Density functional theory study of oxygen and water adsorption on SrTiO3(001). Humboldt-Universität Berlin
Thesis - PhD
Matera, S.: A First-Principles Based Multiscale Approach from the Electronic to the Continuum Regime: CO Oxidation at RuO2(110). Technische Universität Berlin Berlin
Thesis - PhD
Rieger, M.: First-principles based models for lateral interactions of adsorbates. Freie Universität Berlin
Thesis - PhD
Sanfilippo, A.G.: An ab-initio study of bilayer graphene using higher order quantum chemical methods. Freie Universität Berlin
Thesis - PhD
McNellis, E.R.: First-principles modeling of molecular switches at surfaces. Freie Universität Berlin
2009
Thesis - PhD
Gehrke, R.: First-principles basin-hopping for the structure determination of atomic clusters. Freie Universität Berlin
2008
Thesis - PhD
Zhang, Y.: First-principles statistical mechanics approach to step decoration at solid surfaces. Freie Universität Berlin
2006
Thesis - PhD
Rogal, J.: Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach. Freie Universität Berlin

Thesis - Habilitation (1)

2005
Thesis - Habilitation
Reuter, K.: First-principles statistical mechanics for oxidation catalysis. Freie Universität Berlin Berlin

Thesis - Master (4)

2022
Thesis - Master
Huss, T.: Towards a universal machine learning interatomic potential for the xLi2S-(100 - x)P2S5 material class. Technische Universität München
Thesis - Master
König, P.: Generative Adversarial Networks (GANs) for inverse design of RuO2 surfaces. Technische Universität München
2021
Thesis - Master
Sauerland, L.: Machine-learned interatomic potentials for the syngas conversion on Rhodium. Ludwig-Maximilians-Universität München
Thesis - Master
Bergmann, N.: Investigation of oxidized Cu surfaces using Gaussian Approximation Potentials. Technische Universität München

Working Paper (5)

2025
Working Paper
Samtsevych, A., 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.
Working Paper
Müller, N.S., 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.
Working Paper
Jakob, K., K. Reuter and J. Margraf: Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials., in press.
2022
Working Paper
Landini, E., K. Reuter and H. Oberhofer: Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications., in press.
2021
Working Paper
Neumann, F., 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.
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