996 resultados para density functional calculations

Study of the Reactivity of Radical-Molecular Addition Reaction using Density Functional Theory

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Bronsted Acidity of Isomorphously Substituted ZSM-5 by B, Al, Ga, and Fe. Density Functional Investigations

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Structures and Energies of [Co(CO)n]m (m=0,1+,1-) and HCo(CO)n: Density Functional Studies

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Density functional investigation on copper carbonyl complexes

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Estimation of the pore-size distribution function from the nitrogen adsorption isotherm Comparison of density functional theory and the method of Do and co-workers

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Acetylene Hydroformylation with Hco(CO)3 as Catalyst. A Density Functional Study

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Catalyzed Chemoselective Acrolein Hydrogenation. Density Functional Studies

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Density functional theory study of CO adsorption on Fe5C2 (001), (100), and (110) surfaces

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Density functional investigations into the siting of Fe and the acidic properties of isomorphously substituted mordenite by B, Al, Ga and Fe

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Density functional theory study of CO adsorption on the Fe(111) surface

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Hydroformylation and isomerization of allene and propyne: A density functional theory study

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Regioselective hydroformylation of butadiene: Density functional Studies

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Density functional theory study of hydrogen adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100)

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Density functional theory study of CO adsorption on molybdenum sulfide

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Density functional theory study of triangular molybdenum sulfide nanocluster and CO adsorption on it

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