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Listar por palabra clave "Computational chemistry"

Mostrando ítems 1-6 de 6

Computational Screening of Structure-Directing Agents for the Synthesis of Pure Silica ITE Zeolite

León-Rubio, Santiago; SASTRE NAVARRO, GERMAN IGNACIO (American Chemical Society, 2020-08-06)

[EN] "Shape" was the first criterion claimed to explain the specificity between organic structure-directing agents (OSDAs) and zeolite micropores. With the advent of computational chemistry methods applied to study the ...
Design, synthesis and characterization of small-pore zeolites for industrial environmental applications

Boruntea, Cristian-Renato (Universitat Politècnica de València, 2020-04-21)

[ES] El Proyecto de investigación aquí descrito se estructura en dos partes. La primera parte se centra en la investigación fundamental con el objetivo de crear un protocolo para la síntesis de zeolitas. La segunda parte ...
Different Zeolite Phases Obtained with the Same Organic Structure Directing Agent in the Presence and Absence of Aluminum: The Directing Role of Aluminum in the Synthesis of Zeolites

Altundal, Ömer Faruk; León-Rubio, Santiago; Sastre Navarro, German Ignacio (American Chemical Society, 2023-05-30)

[EN] Zeolites are a large family of crystalline microporous materials with, mainly, silicate and aluminosilicate composition. Each topology can only be synthesized in a specific range of aluminum content, Al/(Si + Al), ...
Mixture Separations with Zeolites: Molecular View on Adsorptive Processes

Misturini, Alechania (Universitat Politècnica de València, 2023-01-23)

[ES] Los métodos de química computacional se han empleado en el estudio de materiales de zeolita aplicados a procesos de separación. Se consideró un enfoque clásico, donde los campos de fuerza se seleccionaron durante los ...
Selective Oxidation of Methane into Methanol using Sub-Nanometre Copper Clusters: A Computational Study

Gallego Rodríguez, Mario (Universitat Politècnica de València, 2024-09-02)

[ES] Se investigó la reacción de metano a metanol (MTM) en zeolitas y zeotipos utilizando clústeres subnanométricos de cobre soportados usando como oxidante O2 y sin la intervención de moléculas de agua en todo momento. Para ...
The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations

Lizondo-Aranda, Paloma; Gustavsson, Thomas; Martinez-Fernández, Lara; Improta, Roberto; Lhiaubet, Virginie Lyria (John Wiley & Sons, 2024-09-02)

[EN] Femtosecond fluorescence upconversion experiments were combined with CASPT2 and time dependent DFT calculations to characterize the excited state dynamics of the mutagenic etheno adduct 1,N2-etheno-2'-deoxyguanosine ...