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Application of DFT Calculations in NMR Spectroscopy

July 25 @ 12:00 pm - 2:00 pm EDT

Density Functional Theory (DFT) computations of chemical shifts and J-couplings are well-established methods that assist researchers in assigning and validating structures of organic and inorganic compounds, molecular complexes, analyzing complex mixtures, and investigating chemical environments in proteins and other biomolecules. This workshop aims to showcase the diverse applications of DFT in structure elucidation and facilitate discussions on the latest advancements that integrate DFT with CASE (Computer Assisted Structure Elucidation) and ML (Machine Learning) approaches.

Panelists:
Prof. Dean Tantillo, University of California, Davis;  djtantillo@ucdavis.edu
Prof. Craig Butts, University of Bristol; Craig.Butts@bristol.ac.uk
Dr. Ryan Cohen, Merck and Co., Inc.; ryan.cohen@merck.com
Dr. Alexei Buevich, Merck and Co., Inc.; alexei.buevich@merck.com

Registration is open here

Details

Date:
July 25
Time:
12:00 pm - 2:00 pm EDT

Venue

IVAN Users Group Zoom Online Workshop
160 Authority Drive
FItchburg, MA 01420 United States
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Organizers

IVAN Users Group
MR Resources
Q.One Instruments