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RISTheoritical study of the adsorption of carbon dioxide on nanostructured nickel catalysts
An explosion of interests in nanocatalysis is to be able to adjust the structure of catalytic materials to obtain the optimal electronic properties for desired chemical reactivity. The mechanisms of surface reaction are ...
Homosynthon robustness in the stabilization of new 1D polymeric mercury(II) complex with anthranilic acid ligand and generation of 3D supramolecular network: Experimental and DFT studies
A new mercury(II) bromide coordination polymer of anthranilic acid (Ant), {[Hg2(μ2-Br)3(μ3-Br)(Ant)].[Ant]}n, was synthesized and characterized. The structure determination revealed that coordinated and noncoordinated forms ...
Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate
The title compound, O,O'-diethyl (3,4-dimethylanilin-1-yl) thiophosphonate, was obtained through the reaction of 3,4-dimethylaniline and P(S)[OC2H5]2Cl at ice-bath temperature, in a procedure similar to what was previously ...
Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations
Hydrogen bonding is well recognized as one of the major noncovalent forces which play a prominent role in supermolecular and template chemistry and is a crucial issue in the study of biologically important molecules ...
Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models
tThe tautomeric conversion of pyridazin-3(2H)-one 1 into pyridazin-3-ol 2 has been theoretically studiedusing density functional theory (DFT) methods at the B3LYP/6-311++G** level. Two mechanisms havebeen considered for ...
Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study
Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D)
in the gas phase and in solution and in a micro hydrated environment with 1–3 water molecules was
performed ...
Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study
-top adsorption states and three surface coverages were used for comparison of the results. Molecular and atomic hydrogen adsorption is analyzed by using the density functional theory (DFT) calculations. The results showed that the number and the nature of likely...
Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: ADFT approach
Due to association of protein tyrosine nitration (PTN) with development of some serious human disorders and diseases, in this paper, the possible applications of ZnO-based nanobiosensors in nitrated tyrosine (nTyr) detection ...
Size dependence adsorption of hydrogen on cobalt clusters: A DFT study
Density functional theory was used to investigate the effect of size on the adsorption state
of hydrogen atom on small cobalt particles. For this propose, we have performed series of DFTGGA
calculations on ...
Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach
Hydrogen storage capacity -HSC- of multilayer graphitic carbon nitride, d-g-C3N4 -d is
interlayer spacing-, and its palladium nanocomposite, d-Pd@g-C3N4, were investigated
using multiscale computational techniques ...