EPub Bayreuth
Institutions of the University of Bayreuth
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- University of Bayreuth (5411)
- Faculties (4806)
- Faculty of Biology, Chemistry and Earth Sciences (2069)
- Department of Chemistry (895)
- Chair Physical Chemistry V - Theory and Machine Learning (3)
- Chair Physical Chemistry V - Theory and Machine Learning - Univ.-Prof. Dr. Johannes Theo Margraf (3)
- Chair Physical Chemistry V - Theory and Machine Learning (3)
- Department of Chemistry (895)
- Faculty of Biology, Chemistry and Earth Sciences (2069)
- Faculties (4806)
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