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A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusComparative 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:googlescopusComputational Study of the Correlation of in-vitro Antiviral Activities Against SARS-CoV-2 with Different Theoretical Descriptors
ArticleAbstract: The electrostatic potential (V(r)), the average local ionization energy (I(r)), the relative hardnesPalabras claves:Chemical hardness, Electrostatic potential. average local ionization energy, Pearson hsab principle, SARS-COV-2, Theoretical descriptorsAutores:David Santiago Coll, Díaz M., Rouvier J.L.Z., Salazar F., Sierraalta A.Fuentes:scopusAnalysis of parametric functionals in semiempirical approaches using simulation techniques
ArticleAbstract: In this work a comparative study of energy functional components of a parametric Hamiltonian (H(pa))Palabras claves:Model Hamiltonian, Parametric Hamiltonian, Parametrization, Semiempirical methods, Simulation techniquesAutores:Juan Primera, Juan Ramón Primera Ferrer, Romero M., Ruette F., Sánchez M., 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:googlescopusDFT thermodynamic study of the adsorption of CO<inf>2</inf> and H<inf>2</inf>O on W<inf>3</inf>O<inf>x</inf>/M(1 1 1) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction
ArticleAbstract: DFT calculations were performed to study the adsorption of CO2 and H2O on the inverse W3Ox/M(1 1 1)Palabras claves:CO 2, H O 2, Inverse WO /M(111) catalysts 3, water-gas shift reactionAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusDensity 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:scopusPeriodic 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:scopus