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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:googlescopusConversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study
ArticleAbstract: ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated BrønstedPalabras claves:DME, NH adsorption 3, ONIOM, SAPO, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusCATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I
Conference ObjectAbstract: A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulationPalabras claves:Catalysis, CATIVIC, Parametric method, Semiempirical, ZeoliteAutores:Añez R., Gonzalez C.A., Luis Rincon, Martorell G., Mendoza C., Ruette F., Sánchez M., 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:scopusMøller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins
ArticleAbstract: The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic cPalabras claves:Autores:Añez R., Castellanos O., David Santiago Coll, Sierraalta A., Soscun H.J.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:googlescopusSelective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
ArticleAbstract: Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levelsPalabras claves:Computational catalysis, Cu-clusters, Cu/SAPO, NH -SCR 3, ONIOM, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusTheoretical 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:scopus