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Home › Posts tagged D3

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

  • Prof. Pavlo O. Dral joins the Editorial Board of the new journal “Artificial Intelligence Chemistry” January 4, 2023
  • Round up of 2022. What is 2023 bringing? December 30, 2022
  • Open Master’s Positions in 2023 December 5, 2022
  • New manual for MLatom@XACS November 25, 2022
  • Welcome New Members of Our Group (2022)! November 7, 2022

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