Biblioteca Digital

972 resultados para Sum-over-states density-functional perturbation theory

CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation

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Hydrogen adsorption on a Mo27S54 cluster: A density functional theory study

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CH4 dissociation on Ni surfaces: Density functional theory study

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

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

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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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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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Mechanistic aspects of catalyzed benzothiophene hydrodesulfurization. A density functional theory study

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Density functional theory study on crystal nickel phosphides

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Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface

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Density functional theory study of CO adsorption on the (100), (001) and (010) surfaces of Fe3C

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