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Tag: D3

Theory Untangles Fascinating Properties of Spiro-Compounds

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

Benchmark of Semiempirical Methods

By Pavlo Dral Posted on January 30, 2016 Posted in Method Development, News No Comments Tagged with D3, dispersion interaction, JCTC, OMx, SQC

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

Details on OMx Methods

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

News & Posts

(p)KREG Models for Accurate Molecular Potential Energy Surfaces June 1, 2023
Large Cycloparaphenylene Nanolassos Characterized with AIQM1 April 24, 2023
Call for urgent regulations on artificial intelligence April 14, 2023
In realization of the big dangers posed by giant AI experiments, I sign an open letter calling for their pause April 4, 2023
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets March 9, 2023

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