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Applied Surface Science(2)
International Journal of Quantum Chemistry(2)
Journal of Molecular Catalysis A: Chemical(2)
Computational and Theoretical Chemistry(1)
Journal of Computational Methods in Sciences and Engineering(1)
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Química física(10)
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Comparative theoretical study of Au<inf>1-3</inf> and Cu<inf>1-3</inf> clusters supported on SAPO-11 and their interactions with CO
ArticleAbstract: Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levelsPalabras claves:Au-aggregates, Cu-aggregates, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusDensity functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces
ArticleAbstract: A periodic density functional approach has been used in order to explore the interaction of NO withPalabras claves:Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacanciesAutores:Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.Fuentes:scopusNew theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve
ArticleAbstract: ONIOM(DFT:PM3) calculations were carried out to investigate and characterize possible acid sites ofPalabras claves:acid sites, Adsorption, ONIOM, SAPO-11, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusParametric calculations of Mo-allyl complexes anchored on silica
ArticleAbstract: The SiO2 anchored Mo(η3-C3H5)4 catalyst was modeled by means of the CNDO-UHF parametrical method. TwPalabras claves:Anchored complex, CNDO-UHF, Metathesis, Mo-allyl catalyst, Parametric methodAutores:Griffe B., Joaquin L. Brito, Ruette F., Sierraalta A.Fuentes:googlescopusPeriodic DFT study of Ti deposition on defective Si(1 0 0) surfaces
ArticleAbstract: Defective Si(1 0 0) surfaces have been used with the aim to explore from a theoretical point of viewPalabras claves:Defective surface, DFT calculations, Si(1 0 0), Ti depositionAutores:Añez R., Bastardo A., David Santiago Coll, Díaz L., Sierraalta A.Fuentes:scopusPeriodic DFT study of water adsorption on m-WO<inf>3</inf>(001), m-WO<inf>3</inf>(100), h-WO<inf>3</inf>(001) and h-WO<inf>3</inf>(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces
ArticleAbstract: Water adsorption on the (001) and (100) surfaces of monoclinic and hexagonal WO3 was studied using aPalabras claves:Adsorption, DFT, Hexagonal WO 3, Monoclinic WO 3, OH groups, WATERAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Sierraalta A.Fuentes:scopusUnraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni<inf>2</inf>P under Hydrodesulfurization Reaction Conditions: A DFT Study
ArticleAbstract: There is experimental evidence that the actual active phase of the Ni2P catalyst under hydrodesulfurPalabras claves:Autores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusTheoretical calculations of silica supported Mo<inf>2</inf>(η<sup>3</sup>-C<inf>3</inf>H<inf>5</inf>)<inf>4</inf> species
ArticleAbstract: Two models are studied for the anchored system Mo2(η3-C 3H5)4/SiO2: united model (UM) and separatedPalabras claves:Anchored complex, CNDO-UHF, Metathesis, Mo -allyl catalyst 2, Parametric methodAutores:Griffe B., Joaquin L. Brito, Ruette F., Sierraalta A.Fuentes:scopusTheoretical study of CO adsorption and oxidation on Au<inf>3-5</inf> clusters supported on silico-aluminophospates
ArticleAbstract: The Au3-5 clusters supported on silico-aluminophospates (SAPO-11) were studied using quantum chemistPalabras claves:Au-clusters, Au-nanoparticles, Au/SAPO, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusTheoretical study of the CO catalytic oxidation on Au/SAPO-11 zeolite
Conference ObjectAbstract: Quantum chemistry calculations were carried out, using ONIOM2 methodology, to investigate the CO adsPalabras claves:AuASAPO, calculations, CO adsorption, ONIOM, Quantum chemistry, THEORETICALAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopus