article jcp november 2020Photoinduced energy and charge transfer processes are fundamental in many biological and chemical processes. In this work, in collaboration with Prof. Neugebauer’s group, we compared different approaches for the calculation of electronic couplings involved in photoinduced charge transfer, in the context of subsystem time-dependent density functional theory (sTD-DFT).

Link: https://doi.org/10.1063/5.0022677

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