Bond-Valence Parameterization for the Accurate Description of DFT Energetics
Author:
Affiliation:
1. Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States
2. Materials Science and Engineering Program, University of Colorado Boulder, Boulder, Colorado 80309, United States
Funder
Division of Chemistry
Fuel Cell Technologies Office
U.S. Department of Education
Division of Chemical, Bioengineering, Environmental, and Transport Systems
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01113
Reference57 articles.
1. THE PRINCIPLES DETERMINING THE STRUCTURE OF COMPLEX IONIC CRYSTALS
2. Atomic Radii and Interatomic Distances in Metals
3. Bond lengths in oxygen and halogen compounds of d and f elements
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