Institutions of the University of Bayreuth
Chair Physical Chemistry V - Theory and Machine Learning - Univ.-Prof. Dr. Johannes Theo Margraf

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Number of items at this level: 3.

2025

Keller, Elisabeth ; Blum, Volker ; Reuter, Karsten ; Margraf, Johannes T.:
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.
In: The Journal of Chemical Physics. Vol. 162 (2025) Issue 7 . - 074111.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0248728

2024

Margraf, Johannes T.:
Neural graph distance embedding for molecular geometry generation.
In: Journal of Computational Chemistry. Vol. 45 (2024) Issue 21 . - pp. 1784-1790.
ISSN 1096-987X
DOI der Verlagsversion: https://doi.org/10.1002/jcc.27349

Keller, Elisabeth ; Morgenstein, Jack ; Reuter, Karsten ; Margraf, Johannes T.:
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations.
In: The Journal of Chemical Physics. Vol. 161 (2024) Issue 7 . - 074104.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0222649

This list was generated on Mon Mar 17 01:39:21 2025 CET.
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