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Home › Posts tagged Angew. Chem.

Tag: Angew. Chem.

Theory Untangles Fascinating Properties of Spiro-Compounds

By Pavlo Dral Posted on June 2, 2020 Posted in Electronic Structure Calculations 2 Comments

Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.

Tagged with: Angew. Chem., D3, DFT, dispersion interaction, excited states, fluorescence, synergy between theory and experiment, TD-DFT, UV/Vis spectra

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