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Home › Posts tagged dispersion interaction

Tag: dispersion interaction

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

Benchmark of Semiempirical Methods

By Pavlo Dral Posted on January 30, 2016 Posted in Method Development, News No Comments

What is the best semiempirical method to use for your system? Find out in the most extensive benchmark study.

Tagged with: D3, dispersion interaction, JCTC, OMx, SQC

Details on OMx Methods

By Pavlo Dral Posted on January 17, 2016 Posted in Method Development, News, Semiempirical Methods 2 Comments

Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.

Tagged with: D3, dispersion interaction, JCTC, OMx, SQC

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