Publications

2023

Volpert, Sabrina; Hashemi, Zohreh; Förster, Johannes; Marques, Mario R. G.; Schelter, Ingo; Kümmel, Stephan; Leppert, Linn
Delocalized electronic excitations and their role in directional charge transfer in the reactio ...
in The Journal of Chemical Physics volume 158 (2023) issue 19
doi:10.1063/5.0139691 ...

Aschebrock, Thilo; Lebeda, Timo; Brütting, Moritz; Richter, Rian; Schelter, Ingo; Kümmel, Stephan
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilo ...
in The Journal of Chemical Physics volume 159 (2023) issue 23
doi:10.1063/5.0173776 ...

Richter, Rian; Aschebrock, Thilo; Schelter, Ingo; Kümmel, Stephan
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Impor ...
in The Journal of Chemical Physics volume 159 (2023) issue 12
doi:10.1063/5.0167972 ...

Lebeda, Timo; Aschebrock, Thilo; Sun, Jianwei; Leppert, Linn; Kümmel, Stephan
Right band gaps for the right reason at low computational cost with a meta-GGA
in Physical Review Materials volume 7 (2023) issue 9
doi:10.1103/PhysRevMaterials.7.093803 ...

Brütting, Moritz; Förster, Johannes; Kümmel, Stephan
Understanding Primary Charge Separation in the Heliobacterial Reaction Center
in The Journal of Physical Chemistry Letters volume 14 (2023) issue 13. - page 3092-3102
doi:10.1021/acs.jpclett.3c00377 ...