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Hydrophosphorylation of aliphatic alkynes catalyzed by CuNPs/ZnO for the synthesis of vinyl phosphonates: a DFT study on the reaction mechanism
(Royal Society of Chemistry, 2017-03)
The reaction mechanism of the CuNPs/ZnO-catalyzed hydrophosphorylation of aliphatic alkynes for the synthesis of vinyl phosphonates has been investigated. Based on experimental observations and theoretical calculations ...
Steric hindrance and electronic effects of sulfonatepropyl chain on gold center. An experimental and DFT study
(Elsevier Science Sa, 2017-12)
Density Functional Theories (DFT) methods were applied to describe the catalytic effect of a series of sulfonated NHC gold(I) complexes In order to explain the experimental results obtained in the hydration of phenylacetylene ...
In search for an optimal methodology to calculate the valence electron affinities of temporary anions
(Royal Society of Chemistry, 2009-08)
Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family
(Elsevier, 2017)
Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
DFT study of methanol adsorption on PtCo(111)
(Elsevier Science, 2017-10-31)
Methanol adsorption on PtCo(111) surface at low coverage is studied using Density Functional Theory (DFT) calculations without and with van der Waals corrections. We investigated the PtCo FCT alloy surface with a uniform ...
DFT study on the interaction between atomic aluminum and graphene
(World Scientific, 2014-10)
In the present work, molecular orbital calculations using cluster models were performed within density functional theory (DFT) in order to study the adsorption of an Al atom on regular and defective graphene. Depending on ...
DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
(Elsevier Science, 2017-10)
An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with ...