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DFT investigation of endohedral boron oxide nanocapsules Encapsulation of He Ne Ar H N and Cl atoms
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Catalytic conversion of alcohols over alumina zirconia mixed oxides Reactivity and selectivity
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Linear free energy relationship for the anomeric effect MP2 DFT and ab initio study of 2-substituted-1 4-dioxanes
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Formation of gama-alumina nanorods in presence of alanine
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Conformational analysis and intramolecular/intermolecular interactions of N N -dibenzylideneethylenediamine derivatives
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Effects of vacuum and calcination temperature on the structure texture reactivity and selectivity of alumina Experimental and DFT studies
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Influence of B Ga and In impurities in the structure and electronic properties of alumina nanoball
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Nanoscale surface study and reactions mechanism of 2-butanol over the gama-alumina (1 0 0) surface and nanochannel A DFT study
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Influence of B Ga and In impurities in the structure and electronic properties of alumina nanoball
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Theoretical studies on tautomerism of triazole derivatives in the gas phase and solution
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DFT ab initio NMR and NBO analyses of Na-substituted hydrazino acetamides experimental VS theoretical values
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Dynamic 1H-NMR demonstration of anomeric effect and configurational analysis of N-2-(1 4-dioxane)-N -(p-methylbenzenesulfonyl)-O-(p-methylphenoxy) isourea
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Experimental and CIS TD-DFT ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes
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p-Toluenesulfonic acid a useful and selective reagent for the oxidation of benzoins to benziles under solvent-free condition
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