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C2 (Kleinschmidt, Weingart)

Efficient Methods for ISC and IC in Solution and Complex Environments


Dr. Martin Kleinschmidt,

Dr. Oliver Weingart


Mario Bracker,

Simon Hédé

Assoziierte(r) Doktorand*in:



Flavines are organic chromophores with various functions in Nature. Depending on their biochemical environment, they serve as redox-mediators, feature bioluminescence or act as blue-light absorbing photoreceptors. This functional diversity indicates that already small changes in the polarity or steric nature of the surrounding may have a large impact on the photophysical properties of a chromophore.

This project aims at studying absorption and emission properties of flavines and analogue targets in various surroundings. Apart from explicit solvents and biochemical environments, metal-organic frameworks (MOFs) provide a more rigid and electrostatically tunable environment, allowing for a specific optimization of either fluorescence or triplet quantum yields.  Together with experimentalists, we will analyse the interactions of organic chromophores with their surroundings applying combined QM/QM and QM/MM approaches to suggest targets for functional design of their environments.

Previous work and further information

  1. Impact of fluorination on the photophysics of the flavin chromophore: A quantum chemical perspective. Mario Bracker, Fabian Dinkelbach, Oliver Weingart and Martin Kleinschmidt, Phys. Chem. Chem. Phys., 21, 9912-9923 (2019).
  2. COBRAMM 2.0 – A software interface for tailoring molecular electronic structure calculations and running nano-scale (QM/MM) simulations. Oliver Weingart, Artur Nenov, Piero Altoè, Ivan Rivalta, Javier Segarra-Martí, Irina Dokukina and Marco Garavelli. J. Mol. Model., 24, 271 (2018).
  3. Dual photochemical reaction pathway in flavin-based photoreceptor LOV domain: A combined quantum-mechanics/molecular-mechanics investigation.    Setsuko Nakagawa, Oliver Weingart and Christel M. Marian, J. Phys. Chem. B, 121, 9583-9596 (2017).
  4. Metal-organic frameworks with potential application for SO2-Separation and flue gas desulfurization. Philipp Brandt, Alexander Nuhnen, Marcus Lange, Jens Möllmer, Oliver Weingart and Christoph Janiak.ACS Appl. Mater. Interfaces, 11, 17350–17358 (2019).