Projekte: Biological Physics

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.
DOI: https://doi.org/10.1063/5.0173776

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Combining Local Range Separation and Local Hybrids : A Step in the Quest for Obtaining Good Energies and Eigenvalues from One Functional.
In: The Journal of Physical Chemistry A. Bd. 128 (2024) Heft 26 . - S. 5212-5223.
DOI: https://doi.org/10.1021/acs.jpca.4c02787

Lebeda, Timo ; Kümmel, Stephan:
Meta-GGA that describes weak interactions in addition to bond energies and band gaps.
In: Physical Review B. Bd. 111 (2025) Heft 15 . - 155133.
DOI: https://doi.org/10.1103/PhysRevB.111.155133

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
Balancing the Contributions to the Gradient Expansion : Accurate Binding and Band Gaps with a Nonempirical Meta-GGA.
In: Physical Review Letters. Bd. 133 (2024) Heft 13 . - 136402.
DOI: https://doi.org/10.1103/PhysRevLett.133.136402

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.
DOI: https://doi.org/10.1063/5.0167972

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.
DOI: https://doi.org/10.1063/5.0279181

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. (2025) .
DOI: https://doi.org/10.1039/d5cp02934a

Trepl, Thomas ; Schelter, Ingo ; Kümmel, Stephan:
Time-Resolved Ultrafast Excitation Dynamics in the B850 Light-Harvesting Antenna from Density Functional Theory.
In: The Journal of Physical Chemistry Letters. Bd. 16 (2025) . - S. 10891-10898.
DOI: https://doi.org/10.1021/acs.jpclett.5c02108