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Advances in the computation of NMR interactions in materials | Dr. Sean T. Holmes | Session 81

During the 81st session of the Global NMR Discussion Meetings held on February 27th, 2024 via Zoom, Dr. Sean T. Holmes from the Florida State University, United States, gave a talk on the topic "Advances in the computation of NMR interactions in materials". The recording serves as a tutorial. Abstract: This lecture will discuss recent advances in the computation of NMR interactions in materials using density functional theory methods. These include methods for accounting for intermolecular interactions, the role of relativistic effects (especially for heavy atoms), and the choice of density functional approximation. Applications to elements from across the Periodic Table will be presented. Current organizers: Adrian Draney (Creighton Uni., Chemistry) Amrit Venkatesh (Florida State University, National High Magnetic Field Laboratory) Asif Equbal (New York Uni., Abu Dhabi) Blake Wilson (Robert Tycko Lab, NIH) Michael Hope (Warwick Uni., Chemistry) Mouzhe Xie (Maurer Lab, Uni. Chicago) Nino Wili (Niels Chr Nielsen Lab, Aarhus Uni.) Nesreen Elathram (Debelouchina Lab, UCSD) Charlotte Bocquelet (HMRLab, CRMN Lyon)