Projekte: Linux-Cluster zum wissenschaftlichen Hochleistungsrechnen

B

Becic, Berin ; Graessel, Katharina ; Gekle, Stephan:
Origin of red blood cell slippers in confined geometries.
In: Physical Review Fluids. Bd. 10 (2025) . - L061101.
ISSN 2469-990X
DOI der Verlagsversion: https://doi.org/10.1103/PhysRevFluids.10.L061101

J

Javaid Akram, Sahar ; Meißner, Sophie ; Kümmel, Stephan:
Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films.
In: Advanced Functional Materials. (2025) . - 2419236.
ISSN 1616-3028
DOI der Verlagsversion: https://doi.org/10.1002/adfm.202419236

K

Kaiser, Alexander ; Kümmel, Stephan:
Rethinking the Kohn–Sham inverse problem.
In: The Journal of Chemical Physics. Bd. 163 (2025) Heft 10 . - 104101.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0281993

L

Liu, Yang ; Xie, Zi-Yi ; Kloene, Lennard ; Xu, Cong-Lun ; Tai, Jian-Peng ; Zhu, Yu ; Cai, Bao-Gui ; Pan, Chongqing ; Koenigs, Rene M. ; Xuan, Jun:
Visible light-induced 1,2-alkoxy shift of α-diazoacetates for Wolff rearrangements – access to oxyketenes.
In: Chemical Science. Bd. 17 (2026) Heft 7 . - S. 3587-3592.
ISSN 2041-6539
DOI der Verlagsversion: https://doi.org/10.1039/D5SC08263C

M

Matthes, Joshua ; Robitschko, Silas ; Müller, Johanna ; Hermann, Sophie ; Sammüller, Florian ; Schmidt, Matthias:
Gauge invariance and hyperforce correlation theory for equilibrium fluid mixtures.
In: The Journal of Chemical Physics. Bd. 164 (2026) Heft 4 . - 044903.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0303764

R

Robitschko, Silas ; Sammüller, Florian ; Schmidt, Matthias ; Evans, Robert:
Learning the bulk and interfacial physics of liquid-liquid phase separation with neural density functionals.
In: The Journal of Chemical Physics. Bd. 163 (2025) Heft 16 . - 161101.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0290261

S

Sammüller, Florian ; Schmidt, Matthias:
Determining the Chemical Potential via Universal Density Functional Learning.
In: Physical Review Letters. Bd. 136 (2026) . - 068202.
ISSN 1079-7114
DOI der Verlagsversion: https://doi.org/10.1103/7bqn-y2d7

Schelter, Ingo ; Förster, Johannes ; Richter, Rian ; Schild, Nils ; Kümmel, Stephan:
Analyzing energy transfer with density-functional theory in real time : Time scales for the energy transfer between B850 bacteriochlorophylls.
In: The Journal of Chemical Physics. Bd. 163 (2025) Heft 8 . - 084116.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0279181

T

Trepl, Thomas ; de Assis, Renan G. ; Isborn, Christine M. ; de Queiroz, Thiago B. ; Kümmel, Stephan:
Optically induced charge separation at the naphthalenediimide–phenothiazine interface.
In: Physical Chemistry Chemical Physics. Bd. 27 (2025) Heft 46 . - S. 24806-24815.
ISSN 1463-9084
DOI der Verlagsversion: https://doi.org/10.1039/d5cp02934a