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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:scopusConversion 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:googlescopusThe nonlocal correlation function G(1,2) in density functional theory
ArticleAbstract: We have analyzed the nonlocal contribution A(1) = ∇1 · ∇2G(1,2)|2→1 to the kinetic energy density tePalabras claves:Autores:Eduardo V. Ludeña, 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 Au/SAPO-11 catalyst and its potential use in thiophene HDS
ArticleAbstract: Quantum chemistry calculations were carried out, using ONIOM2 methodology, in order to investigate tPalabras claves:Au/SAPO-11, Computational catalysis, ONIOM, Theoretical calculations, Thiophene HDSAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusTheoretical 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 small clusters Au<inf>5-6</inf> on Au/SAPO-11 catalysts and their interactions with CO
ArticleAbstract: Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of caPalabras claves:Au-aggregates, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopus