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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: fluorescence

Electronic Structure Calculations

Theory Untangles Fascinating Properties of Spiro-Compounds

Pavlo Dral Jun 2, 2020 Tagged with Angew. Chem., D3, DFT, dispersion interaction, excited states, fluorescence, publications, synergy between theory and experiment, TD-DFT, UV/Vis spectra

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

Electronic Structure Calculations, News

Stable Triphenylamine Radical Cation

Pavlo Dral May 27, 2020 Tagged with Chem. Eur. J., DFT, fluorescence, publications, synergy between theory and experiment, UV/Vis spectra

New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.

News

The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

Pavlo Dral Jun 23, 2017 Tagged with ab initio, Chem. Eur. J., DFT, fluorescence, IR spectra, synergy between theory and experiment, UV/Vis spectra

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.

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