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Synthesis, mechanism of formation, and molecular orbital calculations of arylamidoximes
(SPRINGER WIEN, 2009)
A simple and easy synthesis of ten arylamidoximes from arylnitriles and hydroxylamine is described. The formation of the arylamides has been observed to a much lesser extent in the present work. A new mechanism for the ...
Phthalocyanoruthenium complexes and polymers with bridged ligands
(Elsevier, 2002)
Electronic properties related to the semiconductivity of monomers and polymers of phthalocyanoruthenium with bidentate bridging ligands, [PcRu(L2)] and [PcRu(L)]n, have been investigated from density functional calculations ...
Density functional theory characterization of the formation of copper clusters on Fs and Fs+ centers on a MgO surface
(2007)
Electronic structure and chemical reactivity of Cun clusters (n = 1-4) supported on a regular site (O5c) and on an oxygen vacancy (Fs and Fs+) of the MgO (1 0 0) surface were investigated using density functional theory. ...
Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads
(AMER CHEMICAL SOC, 2011)
By performing at) initio density functional theory (DFT) calculations and electronic transport simulations based on the OFT nonequilibrium Green`s functions method we investigate how the conformational changes of a ...
Formation and properties of selenium double-helices inside double-wall carbon nanotubes: experiment and theory
(2013)
We report the production of covalently bonded selenium double-helices within the narrow cavity inside double-wall carbon nanotubes. The double-helix structure, characterized by high-resolution transmission electron microscopy ...
Electronic changes at the Pt(1 1 1) interface induced by the adsorption of OH species
(Elsevier Science, 2012-06)
We perform a detailed analysis of the modifications in the electronic properties when an OH radical adsorbs on Pt(1 1 1). On the basis of first principle calculations, we provide an overview of the interface at the atomic ...
Metallomacrocycle (MacM) complex with cyanide as bridged ligand: Electronic structures of [MacMCN]n
(2002)
The electronic structures of complexes and one-dimensional metallomacrocycles with cyanide as bridged ligand, such as [MacM(CN)2]- and [MacM(CN)]n [Mac = phthalocyanine, tetrabenzoporphyrine; M = Co(III), Rh(III)] have ...