Listar por materia "Density functional theory"
Mostrando publicaciones 1-2 de 2
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Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone using NMR 13C, 1H and 11B through the density functional
(2023)The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques ...
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Into the role of unsaturated trinuclear metal carbonyls in the formation of [M3(2,3-bpp)(CO)10] with M=Ru, Os: A DFT stability analysis and electronic structure
(2023)The metal carbonyl clusters have been recognized as one of the most successful organometallic complexes with extensive catalytic applications. In this paper, we carried out a DFT study of the stability, electronic structure ...