Documentos de Sierraalta A.

Regresar

Mostrando 10 resultados de: 26

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

Article

Abstract: Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levels

Palabras claves:

Au-aggregates, Cu-aggregates, ONIOM, Quantum chemistry, Theoretical calculations

Autores:

Griffe B., Joaquin L. Brito, Sierraalta A.

Fuentes:

google

scopus

Computational Study of the Correlation of in-vitro Antiviral Activities Against SARS-CoV-2 with Different Theoretical Descriptors

Article

Abstract: The electrostatic potential (V(r)), the average local ionization energy (I(r)), the relative hardnes

Palabras claves:

Chemical hardness, Electrostatic potential. average local ionization energy, Pearson hsab principle, SARS-COV-2, Theoretical descriptors

Autores:

David Santiago Coll, Díaz M., Rouvier J.L.Z., Salazar F., Sierraalta A.

Fuentes:

scopus

Analysis of parametric functionals in semiempirical approaches using simulation techniques

Article

Abstract: 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 techniques

Autores:

Juan Primera, Juan Ramón Primera Ferrer, Romero M., Ruette F., Sánchez M., Sierraalta A.

Fuentes:

google

scopus

A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy

Article

Abstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the To

Palabras claves:

Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameter

Autores:

Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.

Fuentes:

scopus

Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study

Article

Abstract: ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated Brønsted

Palabras claves:

DME, NH adsorption 3, ONIOM, SAPO, ωB97X-D

Autores:

Alejos P., Añez R., David Santiago Coll, Sierraalta A.

Fuentes:

scopus

DFT 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

Article

Abstract: 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 reaction

Autores:

Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.

Fuentes:

scopus

Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces

Article

Abstract: A periodic density functional approach has been used in order to explore the interaction of NO with

Palabras claves:

Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacancies

Autores:

Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.

Fuentes:

scopus

CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I

Conference Object

Abstract: A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulation

Palabras claves:

Catalysis, CATIVIC, Parametric method, Semiempirical, Zeolite

Autores:

Añez R., Gonzalez C.A., Luis Rincon, Martorell G., Mendoza C., Ruette F., Sánchez M., Sierraalta A.

Fuentes:

google

scopus

Møller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins

Article

Abstract: The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic c

Palabras claves:

Autores:

Añez R., Castellanos O., David Santiago Coll, Sierraalta A., Soscun H.J.

Fuentes:

scopus

Necessary conditions for the mapping of into

Article

Abstract: We have obtained necessary conditions for the mapping of the reduced first-order density operator in

Palabras claves:

Autores:

Eduardo V. Ludeña, Sierraalta A.

Fuentes:

scopus

Mostrando 10 resultados de: 26

Filtros aplicados

Subtipo de publicación

Publisher

Área temáticas

Área de conocimiento

Año de Publicación

Origen

Palabras Claves

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

Computational Study of the Correlation of in-vitro Antiviral Activities Against SARS-CoV-2 with Different Theoretical Descriptors

Analysis of parametric functionals in semiempirical approaches using simulation techniques

A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy

Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study

DFT 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

Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces

CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I

Møller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins

Necessary conditions for the mapping of into

DFT 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