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ESTUDIO AB-INITIO DE LAS PROPIEDADES ELECTRÓNICAS DE NANOESTRUCTURAS DE CARBURO DE SILICIO
(2010-01-19)
In this work we report the electronic properties of silicon carbide (SiC)
nanostructures, specifically, nanowires and nanoporous. It uses the methodology of first
principles "Ab-initio” by the theory of density functional ...
Theoretical insights into the activation of N2O by a model Frustrated Lewis Pair. An ab-initio metadynamics study
(Elsevier, 2020)
Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently ...
Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface
(Sociedade Brasileira de Química, 2001)