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Dissertation/ Thesis

Electronic and magnetic factors in the design of optimum catalysts for hydrogen fuel cells

  • Authors : Biz, Chiara; University/Department: Universitat Jaume I. Escola de Doctorat; ...

Subjects: Fuel cell; Magnetism; DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Speciation and activity of carbon based single atom heterogeneous catalysts for advanced synthetic processes

  • Authors : Fako, Edvin; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: Catàlisi heterogènia; Catàlisi d’un àtom únic; DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Morfología y propiedades estructurales de óxidos metálicos complejos: Un enfoque teórico y experimental

Subjects: Morfología; Construcción de Wulff; DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Computational Chemistry for Homogeneous Redox Catalysis

  • Authors : Funes Ardoiz, Ignacio; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: Química Computacional; Mecanismes de Reacció; DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

DFT Studies on Polyoxopalladates and Polyoxometalate-surface Composites: From Structure to Catalysis

  • Authors : Lang, Zhongling; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: Polioxometalat; DFT; Superfície

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Mechanistic insights into metal-catalyzed hydroamination reactions

  • Authors : Couce Ríos, Almudena; University/Department: Universitat Autònoma de Barcelona. Departament de Química; ...

Subjects: Hidroaminació; Hidroaminación; Hydroamination

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Computational study of the properties of cu-peptide complexes relevant to alzheimer’s diseases

  • Authors : Mirats Arce, Andrea; University/Department: Universitat Autònoma de Barcelona. Departament de Química; ...

Subjects: Alzheimer; Complexes de coure i beta amiloide; Copper-amyloid-beta peptides

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts

Subjects: Water oxidation; Oxidació de l'aigua; Oxidación del agua

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Keplerates: from Electronic Structure to Dynamic Properties

Subjects: Keplerats; DFT; Dinàmica molecular

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

A First Principles Investigation of the Adsorption and Reactions of Polyfunctionalized Molecules on Oxides and Metals

  • Authors : Carchini, Giuliano; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: DFT; Titania; Dispersió538.9

  • Source: T 1601-2015TDX (Tesis Doctorals en Xarxa)

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  • 1-10 of  37,948 results for ""DFT""