Veröffentlichungen "Gönnheimer, Nils"

2025

Gönnheimer, Nils ; Reuter, Karsten ; Margraf, Johannes T.:
Beyond Numerical Hessians : Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation.
In: Journal of Chemical Theory and Computation. Bd. 21 (2025) Heft 9 . - S. 4742-4752.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.4c01790

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