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An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye


  • This work was supported by the German Research Foundation (DFG) under grant SE 1008/8. Computing infrastructure was provided by the Northern German Supercomputing Alliance (HLRN) under grant HLRN/bec00073.


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Beyond bulk dielectric relaxation: The experimentally observed time-dependent Stokes shift of a molecular probe (MQ) can be explained by molecular dynamics simulations in combination with DFT calculations. Decomposition of the MD trajectories shows that an important contribution to the time-dependent Stokes shift originates from a group of water molecules that strongly interact with the molecular dipole of MQ.