Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography
Author:
Affiliation:
1. Department of Chemistry & Biochemistry, Florida State University, Tallahassee, Florida 32306, United States
2. National High Magnetic Field Laboratory, Tallahassee, Florida 32310, United States
Funder
Genentech
Natural Sciences and Engineering Research Council of Canada
Florida State University
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c06372
Reference127 articles.
1. Crystals from first principles
2. Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
3. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations
4. Cryptic crystallography
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