A5074708690- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Zeolite Catalysis and Synthesis
- Catalysis and Oxidation Reactions
- Gas Sensing Nanomaterials and Sensors
- Catalysis and Hydrodesulfurization Studies
- Ammonia Synthesis and Nitrogen Reduction
- Crystallography and molecular interactions
- Chemical Thermodynamics and Molecular Structure
- Chemical Synthesis and Characterization
- Advanced Physical and Chemical Molecular Interactions
- ZnO doping and properties
- Metal-Organic Frameworks: Synthesis and Applications
- Industrial Gas Emission Control
- Crystallization and Solubility Studies
- Molecular Junctions and Nanostructures
- Organometallic Complex Synthesis and Catalysis
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Electronic and Structural Properties of Oxides
- Free Radicals and Antioxidants
- Mesoporous Materials and Catalysis
- Electrocatalysts for Energy Conversion
- Corrosion Behavior and Inhibition
Instituto Venezolano de Investigaciones Científicas
2014-2024
École Normale Supérieure de Lyon
2007
Institut de Chimie
2007
Laboratoire de Chimie
2007
Université Claude Bernard Lyon 1
2007
Centre National de la Recherche Scientifique
2007
Simón Bolívar University
2006
Fundacion Venezolana de Investigaciones Sismologicas
2002
Philipps University of Marburg
1997
A robust heteromeric hydrogen-bonded synthon [R22 (9)-Id] is exploited to drive the modular self-assembly of four coordination complexes [M(H2biim)2(OH2)2]2+ (M = Co2+, Ni2+) and carboxylate counterions. This strategy allowed us build molecular architectures 0-, 1-, 2-dimensions. 2D-network with cavities has been designed, which maintains its striking integrity after reversible water desorption–resorption processes.
Theoretical studies of the electron density topology at bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand reason failure topological analysis coreless densities obtained from a pseudopotential calculation. We show that absence core is main such behavior. The erratic behavior effective potentials can be corrected by adding atomic single-atom Hartree-Fock effect orthogonalization orbital with valence orbitals was also...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExperimental and theoretical studies of the factors that influence determination molybdenum by electrothermal atomic absorption spectroscopyZully. Benzo, Pedro. Araujo, Anibal. Sierraalta, Fernando. RuetteCite this: Anal. Chem. 1993, 65, 8, 1107–1113Publication Date (Print):April 15, 1993Publication History Published online1 May 2002Published inissue 15 April...
We have obtained necessary conditions for the mapping of reduced first-order density operator \ensuremath{\gamma} into \ensuremath{\rho}. These are given as restrictions on elements \ensuremath{\Gamma}, matrix. The implications these a density-functional theory based \ensuremath{\gamma}, with built-in pure-state n-representability conditions, discussed.
Abstract Effective core potential (ECP) and full‐electron (FE) calculations for MoS 4 −2 , MoO MoOCl compounds were analyzed. Geometry parameters, binding energies, charge distributions, topological properties of the electronic density studied MoL bonds (L = S, O, Cl). Results clearly indicate that those approaches include valence plus s p electrons (ECP2 methods) are able to reproduce bonds, geometries with respect obtained by FE methods. ECP methods consider only d 5 (ECP1) fail in...
Abstract Density functional calculations were carried to improve the calculated CO vibrational frequencies for transition metal carbonyls. Two types of density functionals studied, hybrid and generalized‐gradient methods. Using simplex optimization method, new polarization functions C O atoms obtained. With these optimized functions, scaling factors The results reveal that, with agreement between experimental values improves considerably. In general, are very close unit, standard...
The adsorption of NH3 and alkylamines (MeNH2, Me2NH, Me3N) on H-mordenite was studied using density functional theory (DFT) the ONIOM method. probe molecules investigated with a set functionals (B3LYP, B3LYP-D3, CAM-B3LYP, LC-ωPBE, ωB97X-D) properly chosen to verify importance noncovalent interaction process. energy increases size amine type used, according trend ωB97X-D > LC-ωPBE B3LYP. contribution is higher for Me3N, reaching 92 kJ/mol when B3LYP-D3 used 70 ωB97X-D. Although energies each...
ONIOM and pseudoespectral calculations have been carried out to determine geometries adsorption energies of NH3 on H-mordenite, H-MOR, with density functional theory. The influence, the energy, a second acid site, close one where is taking place, was investigated as well possibility adsorbing two molecules neighboring sites. over MOR sites agree temperature-programmed desorption TPD results.
Abstract A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulation techniques of parametric Hamiltonians, is presented. We describe in detail the computational procedures modeling adsorption a substrate, especially parameterization scheme using examples atomic Al AlX bonds (X = H, N, O, Si, Fe) molecular parameters. The code features are illustrated with NO models ZSM‐5 zeolite doped Fe. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
ONIOM calculations have been carried out to determine geometries, adsorption energies, and vibrational frequencies of CO on a model for Au-exchanged mordenite catalysts, Au/MOR. The CO-calculated (upsilon(CO)) are in good agreement with the reported experimental values. We proposed interpret frequency results. CH(3)COCH(3) CH(3)SH enthalpy Au/MOR show that catalyst behaves like soft acid according Pearson's rule. A higher structural deformation degree was found PM6 than universal force field...