Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface

Autor: Juarez L. F. Da Silva, Eduardo O. Bartaquim, Albert Frederico Barbosa Bittencourt, Raquel Costabile Bezerra

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Here, we report a computational investigation on the role of the most common van der Waals (vdW) corrections (D2, D3, D3(BJ), TS, TS+SCS, TS+HI, and dDsC) employed in density functional theory (DFT) calculations within local and semilocal exchange-co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da2e0f689772140dfd55cdfb3ac7ce5a
https://pubmed.ncbi.nlm.nih.gov/35979742