972 resultados para Density functional theory calculations

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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Kinetic aspect of CO2 reforming of CH4 on Ni(111): A density functional theory calculation

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Structure and stability of Fe4C bulk and surfaces: A density functional theory study

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Density functional theory study of H2 adsorption on the (100), (001) and (010) surfaces of Fe3C

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Density Functional Theory Study of Chemical Composition on the acidity of H-MCM-22 Zeolite

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Density functional theory study of proto hopping in MCM-22 zeolite

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