ListarQF - Contribuciones a congresos científicos por tema "DFT"
Mostrando ítems 1-3 de 3
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Computational study of coronoid carbazole based Macrocycles: influence of isomerism.
(2023)Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties, such as high hole-transporting mobilities, when compared to other heterocycles. ... -
Exploring the regioselectivity for the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC) with the topology of 2rho(r) and 2rho(r)
(2015-06-16)This study constitutes an extension of a previous research on the regioselectivity of the copper catalyzed cycloaddition of azides to alkynes (1) (the CuAAC reaction) by Quantum Chemical Topological methods. In particular, ... -
Piezochromic properties of pyridil divinyl anthracene derivatives: a joint Raman and DFT study
(2017-07-03)Piezochromic materials, which show color changes resulting from external pressure or mechanical grinding, are of great interest from a scientific viewpoint owing to their potential applications as pressure-sensing and ...