Application of DFT Calculations in NMR Spectroscopy

The July 25, 2024 IVAN Workshop presented on 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
Prof. Craig Butts, University of Bristol
Dr. Ryan Cohen, Merck and Co., Inc.
Dr. Alexei Buevich, Merck and Co., Inc.