D3 – Dral's Group

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 …

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Method Development, News

Benchmark of Semiempirical Methods

Pavlo Dral Jan 30, 2016 Tagged with D3, dispersion interaction, JCTC, OMx, SQC

What is the best semiempirical method to use for your system? Find out in the most …

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Method Development, News, Semiempirical Methods

Details on OMx Methods

Pavlo Dral Jan 17, 2016 Tagged with D3, dispersion interaction, JCTC, OMx, SQC

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