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Dissertation/ Thesis

Computationally Guided Exploration in Gold(I)-Catalysed Reactions

  • Authors : García Padilla, Eduardo; University/Department: Universitat Rovira i Virgili. Departament de Química Analítica i Química Orgànica; ...

Subjects: catàlisi amb or; estudis mecanístics amb DFT; complexes bimetàl·lics

  • 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

Computational Mechanistic Studies in Gold(I) Catalysis and Design of New Chiral Ligands

  • Authors : Escofet Miquel, Immaculada; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: Catàlisi amb or(I); Estudis DFT; Disseny de lligands quirals

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

The Role of Copper in Homogeneous Catalysis: Single Electron Transfer and Beyond

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

Subjects: Transferencia d'electro unic; Catalisis homogenia; Mecanismes DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Computations on Fullerenes: Characterization, Reactivity and Growth

  • Authors : Abella Guzman, Laura; University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica; ...

Subjects: ful·lerens; clusterful·lerens; càlculs DFT

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

A computational approach to the mechanism of light-driven reactions in solution

Subjects: Càlculs DFT; Mecanismes de reacció; Fotocatàlisi

  • 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

Theoretical studies on transition metal catalyzed carbon dioxide fixation

Subjects: catàlisi homogènia; fixació de CO2; càlculs DFT

  • 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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  • 1-10 of  78 results for ""DFT""