Ab initio molecular simulations with numeric atom-centered orbitals. - Volker Blum; Ralf Gehrke; Felix Hanke; Paula Havu; Ville Havu; Xinguo Ren; Karsten Reuter; Matthias Scheffler (Comput. Phys. Commun., 2009)

kmos: A lattice kinetic Monte Carlo framework. - Max J. Hoffmann; Sebastian Matera; Karsten Reuter (Comput. Phys. Commun., 2014)

ELPA: A Parallel Solver for the Generalized Eigenvalue Problem. - Hans-Joachim Bungartz; Christian Carbogno; Martin Galgon; Thomas Huckle; Simone S. Köcher; Hagen-Henrik Kowalski; Pavel Kus; Bruno Lang; Hermann Lederer; Valeriy Manin; Andreas Marek; Karsten Reuter; et al. (PARCO, 2019)

Optimizations of the eigensolvers in the ELPA library. - Pavel Kus; Andreas Marek; Simone S. Köcher; Hagen-Henrik Kowalski; Christian Carbogno; Christoph Scheurer; Karsten Reuter; Matthias Scheffler; Hermann Lederer (Parallel Comput., 2019)

Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. - Carsten G. Staacke; Simon Wengert; Christian Kunkel; Gábor Csányi; Karsten Reuter; Johannes T. Margraf (Mach. Learn. Sci. Technol., 2022)

Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. - Wenbin Xu; Karsten Reuter; Mie Andersen (Nat. Comput. Sci., 2022)

Rationalizing the "Anomalous" Electrochemical Stark Shift of CO at Pt(111) Through Vibrational Spectroscopy and Density-Functional Theory Calculations. - Elias Diesen; Mehmet Coskun; Sergio Díaz-Coello; Vanessa J. Bukas; Julia Kunze-Liebhäuser; Karsten Reuter (Universität Innsbruck - Data Repository, 2024)

Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. - Mengnan Cui; Karsten Reuter; Johannes T. Margraf (Mach. Learn. Sci. Technol., 2025)