Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals-Reference-Cited by-同舟云学术

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Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals

Published:2023-12-27 Issue:1 Volume:20 Page:49-67
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dasgupta Saswata¹^ORCID,Palos Etienne¹,Pan Yuanhui¹^ORCID,Paesani Francesco¹²³^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States

2. Materials Science and Engineering, University of California San Diego, La Jolla, California 92093, United States

3. San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

Funder

Division of Chemistry

Division of Graduate Education

Alfred P. Sloan Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00903

Reference155 articles.

1. Chemical double-mutant cycles: dissecting non-covalent interactions

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1. Correcting Dispersion Corrections with Density-Corrected DFT;Journal of Chemical Theory and Computation;2024-08-09

2. Phase transitions of choline dihydrogen phosphate: A vibrational spectroscopy and periodic DFT study;The Journal of Chemical Physics;2024-03-06

3. Density functional theory for van der Waals complexes: Size matters;Annual Reports in Computational Chemistry;2024

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