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Christoph Allolio, Dr. Mohsen Sajadi, Prof. Dr. Nikolaus P. Ernsting and Prof. Dr. Daniel Sebastiani An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye Angewandte Chemie International Edition 52

Version of Record online: 2 JAN 2013 | DOI: 10.1002/anie.201204532

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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.

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