Institutions of the University of Bayreuth
Chair Physical Chemistry V - Theory and Machine Learning

Jakob, Konstantin S. ; Walsh, Aron ; Reuter, Karsten ; Margraf, Johannes T.:
Learning Crystallographic Disorder : Bridging Prediction and Experiment in Materials Discovery.
In: Advanced Materials. Vol. 38 (2026) Issue 5 . - e14226.
ISSN 1521-4095
DOI der Verlagsversion: https://doi.org/10.1002/adma.202514226

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

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