Veröffentlichungen "Vondrák, Martin"

2025

Vondrák, Martin ; Reuter, Karsten ; Margraf, Johannes T.:
Pushing charge equilibration-based machine learning potentials to their limits.
In: npj Computational Materials. Bd. 11 (2025) Heft 1 . - 288.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-025-01791-3

2024

Pracht, Philipp ; Pillai, Yuthika ; Kapil, Venkat ; Csányi, Gábor ; Gönnheimer, Nils ; Vondrák, Martin ; Margraf, Johannes T. ; Wales, David J.:
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials.
In: Journal of Chemical Theory and Computation. Bd. 20 (2024) Heft 24 . - S. 10986-11004.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.4c01157

2023

Vondrák, Martin ; Reuter, Karsten ; Margraf, Johannes T.:
q-pac: A Python Package for Machine Learned Charge Equilibration Models.
In: The Journal of Chemical Physics. Bd. 159 (2023) . - 054109.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0156290