Zeitschrift: The Journal of Chemical Physics

Bergler, Thomas ; Badalov, Sabuhi ; Wixforth, Achim ; Volkmer, Dirk ; Oberhofer, Harald:
Computational design of a ferroelectric framework material based on dipolar rotors.
In: The Journal of Chemical Physics. Bd. 164 (2026) Heft 4 . - 044125.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0307483

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

Kaiser, Alexander ; Kümmel, Stephan:
Accurate electron densities from quantum Monte Carlo calculations using real-space grids.
In: The Journal of Chemical Physics. Bd. 162 (2025) Heft 13 . - 134108.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0250838

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

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. Bd. 162 (2025) Heft 7 . - 074111.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0248728

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

Jana, Sanchayeeta ; Durst, Simon ; Ludwig, Lucas ; Lippitz, Markus:
Overcoming experimental obstacles in two-dimensional spectroscopy of a single molecule.
In: The Journal of Chemical Physics. Bd. 162 (2025) Heft 18 . - 184202.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0261813

Rößler, Ernst ; Becher, Manuel:
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy : A critical re-assessment.
In: The Journal of Chemical Physics. Bd. 163 (2025) Heft 5 . - 054510.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0273910

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

Yao, Yuxuan ; Oberhofer, Harald:
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization.
In: The Journal of Chemical Physics. Bd. 161 (2024) Heft 7 . - 074102.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0223540

Rössler, Ernst A. ; Becher, Manuel:
Glass spectrum, excess wing phenomenon, and master curves in molecular glass formers : A multi-method approach.
In: The Journal of Chemical Physics. Bd. 160 (2024) Heft 7 . - 074501.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0181187

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation.
In: The Journal of Chemical Physics. Bd. 160 (2024) Heft 18 . - 181101.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0204379

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. Bd. 161 (2024) Heft 7 . - 074104.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0222649

Sommermann, Daniel ; Köhler, Werner:
Diffusion and thermodiffusion of the ternary system polystyrene + toluene + cyclohexane.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 16 . - 164904.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0176432

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 23 . - 234107.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0173776

Sammüller, Florian ; de las Heras, Daniel ; Schmidt, Matthias:
Inhomogeneous steady shear dynamics of a three-body colloidal gel former.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 5 . - 054908.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0130655

Ghan, Simiam ; Diesen, Elias ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 23 . - 234103.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0151009

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 12 . - 124117.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0167972

Eckert, Tobias ; Schmidt, Matthias ; de las Heras, Daniel:
Sedimentation path theory for mass-polydisperse colloidal systems.
In: The Journal of Chemical Physics. Bd. 157 (2022) Heft 23 . - No. 234901.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0129916

Sommermann, D. ; Schraml, Marcel ; Köhler, Werner:
Thermodiffusion of polymer solutions and colloidal dispersions in mixed solvents.
In: The Journal of Chemical Physics. Bd. 157 (2022) Heft 19 . - No. 194903.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0128626