179 resultados para Functional PCA

Density functional theory study into the adsorption of CO2, H and CHx (x = 0-3) as well as C2H4 on α-Mo2C(0001)

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Synthesis and Properties of Azobenzene-Containing Poly(1-alkyne)s with Different Functional Pendant Groups

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Structure and Energy of Mo27SxCy Clusters: A Density Functional Theory Study

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NO Adsorption on MoSx Clusters: A Density Functional Theory Study

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Reply to “Comment on ‘Density Functional Theory Study of Triangular Molybdenum Sulfide Nanocluster and CO Adsorption on It’”

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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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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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Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods

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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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