Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions o...

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Detalles Bibliográficos
Autores principales: Stein, Frederick, Hutter, Jürg, Rybkin, Vladimir V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7664425/
https://www.ncbi.nlm.nih.gov/pubmed/33172070
http://dx.doi.org/10.3390/molecules25215174

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7664425/
https://www.ncbi.nlm.nih.gov/pubmed/33172070
http://dx.doi.org/10.3390/molecules25215174

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