Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals
Author:
Affiliation:
1. Department of Chemistry, University of California, Riverside, Riverside, California 92521, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00677
Reference48 articles.
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5. Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
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