From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides
Author:
Affiliation:
1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States
2. Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, United States
Funder
Division of Chemistry
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c10847
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1. Van der Waals Density Functional for General Geometries
2. Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
3. A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
4. van der Waals forces in density functional theory: a review of the vdW-DF method
5. Computing dispersion interactions in density functional theory
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