Browsing by Subject "Density functional theory"
Now showing items 1-8 of 8
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Article
Ab-initio electronic structure calculations and properties of [SixSn1 − x]3N4 ternary nitrides
(2016)We carry out ab initio electronic structure calculations of (SixSn1 − x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically ...
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Article
CO adsorption on transition metal clusters: Trends from density functional theory
(2008)This work reports for the first time the trends for carbon monoxide (CO) chemisorption on transition metal clusters present in supported metal catalysts. In particular, the energetic, structural and infrared adsorption ...
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Conference Object
DFT study of optical properties of Pt-based complexes
(2010)We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes ...
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Article
Dft study of the optical and vibration spectra of a series of platinum-olefin complexes
(2011)We report Density Functional Theory calculations providing the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PX3)2, where X = H and Ph, and n = 0, 1, 2, ...
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Article
A diffuse reflectance infrared fourier-transform spectra and density functional theory study of CO adsorption on Rhγ-Al2O 3
(2007)The vibrational frequencies and bond dissociation energies of carbon monoxide adsorbed to various rhodium clusters are computed, and the diffuse reflectance infrared Fourier-transform (DRIFT) spectrum of carbon monoxide ...
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Article
Optical and infrared properties of a series of pyramidalized olefin Pt-complexes - DFT study
(2009)We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes ...
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Article
Probing the environment of CuB in heme-copper oxidases
(2007)Time-resolved step-scan FTIR (TRS2-FTIR) and density functional theory have been applied to probe the structural dynamics of CuB in heme-copper oxidases at room temperature. The TRS2-FTIR data of cbb3 from Pseudomonas ...
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Article
Some cyclization reactions of 1,3-diphenylbenzo[e][1,2,4]triazin-7(1H)-one: Preparation and computational analysis of non symmetrical zwitterionic biscyanines
(2012)Regioselective nucleophilic addition of bisnucleophiles 1,2-benzenediamine, 2-amino-benzenethiol, and N-phenyl-1,2-benzenediamine to 1,3-diphenylbenzo[e] [1,2,4]triazin-7(1H)-one (1) at C6 followed by intramolecular ...