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Dissertation/ Thesis

Molybdenum sulfide cluster catalysts in hydrogenation and dehydrogenation reactions: a combined theoretical and experimental study

Authors : Gutiérrez-Blanco, María; University/Department: Universitat Jaume I. Escola de Doctorat; ...

Subjects: Molybdenum sulfide clusters; DFT calculations; Homogeneous catalysis

Source: TDX (Tesis Doctorals en Xarxa)

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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

Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies

Authors : Vila Vadrí, Jordi; ...

Subjects: Catàlisi; Catálisis; Catalysis

Source: TDX (Tesis Doctorals en Xarxa)

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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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Conference

On the synergy between in silico approaches and flow

Authors : Monbaliu, Jean-Christophe;

Subjects: DFT; a priori computational intelligence; corrective actions

Source: Flow Chemistry Europe 2024 Malaga, Malaga, Spain [ES], March 7-8, 2024

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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

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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Conference

Vibrational properties of Molybdenum Sulphides at finite T combining ab initio methods and Machine Learning

Authors : Longo, Samuel; Verstraete, Matthieu

Subjects: DFT; ab initio; phonons

Source: Blending the DFT-Based Multiple Scattering Greens’ Function Approach to Spectroscopies with Machine Learning, Les Houches, France [FR], 30/10/2023-12/11/2023

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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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Academic Journal

Substituent effect on the electronic and optical properties of newly designed pyrrole derivatives using density functional theory

Authors : Aljaafreh Mamduh J.; Hussein Rageh. K.

Subjects: pyrroles; dft/td-dft; frontier molecular orbitals

Source: Open Physics, Vol 22, Iss 1, Pp 922-8 (2024)

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