Publications of Karsten Reuter
All genres
Thesis - PhD (28)
2010
Thesis - PhD
McNellis, Erik R.: First-principles modeling of molecular switches at surfaces.
Thesis - PhD
Rieger, Michael: First-principles based models for lateral interactions of adsorbates.
Thesis - PhD
Sanfilippo, Andrea G.: An ab-initio study of bilayer graphene using higher order quantum chemical methods.
2009
Thesis - PhD
Gehrke, Ralf: First-principles basin-hopping for the structure determination of atomic clusters.
2008
Thesis - PhD
Zhang, Yongsheng: First-principles statistical mechanics approach to step decoration at solid surfaces.
2006
Thesis - PhD
Rogal, Jutta: Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach.
Thesis - Habilitation (1)
2005
Thesis - Habilitation
Reuter, Karsten: First-principles statistical mechanics for oxidation catalysis.
Thesis - Master (4)
2022
Thesis - Master
Huss, Tabea: Towards a universal machine learning interatomic potential for the xLi2S-(100 - x)P2S5 material class.
Thesis - Master
König, Patricia: Generative Adversarial Networks (GANs) for inverse design of RuO2 surfaces.
2021
Thesis - Master
Bergmann, Nicolas: Investigation of oxidized Cu surfaces using Gaussian Approximation Potentials.
Thesis - Master
Sauerland, Lena: Machine-learned interatomic potentials for the syngas conversion on Rhodium.
Working Paper (6)
2025
Working Paper
Filser, Jakob, , Karsten Reuter and : Coupling all-electron full-potential density functional theory with grid-based continuum embeddings.
Working Paper
Jakob, Konstantin, Karsten Reuter and Johannes Margraf: Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials.
Working Paper
Müller, Niclas S., Alexander P. Fellows, Ben John, , Christian Carbogno, , Damian Balaz, , Hendrik Heenen, Christoph Scheurer, Karsten Reuter, , Martin Wolf, , Martin Thämer and Alexander Paarmann: Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy.
Working Paper
Samtsevych, Artem, Yihua Song, , , , , Karsten Reuter, Christoph Scheurer and Chiara Panosetti: DSKO: dancing through DFTB parameterization.
2022
Working Paper
Landini, Elisabeth, Karsten Reuter and : Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications.
2021
Working Paper
Johannes Margraf, Karsten Reuter and : , Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm.
Editorial (2)
2025
Editorial
Rinaldi, Matteo, Matthias Kick, Karsten Reuter and Christian Carbogno: Advancing our understanding of optoionic effects for the design of solar batteries: a theoretical perspective.
2024
Editorial
Karsten Reuter and : , , , Special Collection: Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion.