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Aspects of the calculation of NMR spin-spin coupling constants

Activity: Presentations, memberships and other activity types › Lecture and oral contribution

Description

In my presentation, I will discuss different aspects of the calculation of NMR spin-spin coupling constants with examples from our recent work at the University of Copenhagen. This will include the importance of a proper treatment of electron correlation effects both at Coupled Cluster and DFT level of theory, the effects of zero-point vibrational averaging corrections and the size of solvent effects. Furthermore, I will give a status of the performance of the two newer methods RPA(D) and HRPA(D) in the calculation of NMR spin-spin coupling constants.
Period29 Nov 2023
Event titleTRAINS conference: Trygve's Adventures in Science
Event typeConference
LocationOslo, NorwayShow on map
Degree of RecognitionInternational

Keywords

  • NMR
  • Quantum Chemistry
  • spin-spin coupling constants

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