Search Results - "San Fabián, J"

Computational Protocol to Evaluate Side-Chain Vicinal Spin–Spin Coupling Constants and Karplus Equation in Amino Acids: Alanine Dipeptide Model by San Fabián, J, Omar, S, García de la Vega, J. M

“…A computational protocol has been applied to the alanine dipeptide model in order to study the side-chain conformation, the calculated spin–spin coupling…”
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Influence of the Preparation Route of Bimetallic Pt−Au Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction by Hernández-Fernández, P, Rojas, S, Ocón, P, Gómez de la Fuente, J. L, San Fabián, J, Sanza, J, Peña, M. A, García-García, F. J, Terreros, P, Fierro, J. L. G

“…Pt and Au are not miscible within a whole range of concentrations. To obtain PtAu alloys, severe thermal treatments are required that to provide aggregation…”
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Improvements in DFT Calculations of Spin–Spin Coupling Constants by Fabián, J. San, García de la Vega, J. M, San Fabián, E

“…Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10…”
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Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues by Suardíaz, R, Crespo-Otero, R, Pérez, C, San Fabián, J, García de la Vega, J M

“…Quantitative side-chain torsion angle χ(1) determinations of phenylalanine residues in Desulfovibrio vulgaris flavodoxin are carried out using exclusively the…”
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Assessment of DFT functionals with fluorine-fluorine coupling constants by de la Vega, J.M. García, Fabián, J. San

“…Density functional theory (DFT) calculations of nuclear magnetic resonance (NMR) spin-spin coupling constants (SSCCs) provide an important contribution for…”
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Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants by García de la Vega, J. M., Omar, S., San Fabián, J.

“…Spin–spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and…”
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Spin–spin coupling constants in ethylene: equilibrium values by San Fabián, J., Casanueva, J., Dı́ez, E., Esteban, A.L.

“…The nuclear magnetic resonance spin–spin coupling constants for the ethylene have been calculated at the multiconfigurational self-consistent field (MCSCF)…”
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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH by San Fabián, J., García de la Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., Contreras, R.H.

“…Optimized shifting and/or scaling factors for calculating one‐bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of…”
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Influence of the Adsorbate Structure and Surface Barrier at Micropores. The Adsorption on Columnar-Structured Gold Electrodes of Pyridine from Aqueous Perchlorate Ion-Containing Solutions by Gómez, M. M, García, M. P, San Fabián, J, Vázquez, L, Salvarezza, R. C, Arvia, A. J

“…The electroadsorption on columnar Au electrodes (substrate) of pyridine from x M pyridine + 0.1 M HClO4 and x M pyridine + 0.1 M KClO4 aqueous solutions (10-3…”
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Adsorption of 1,10-Phenanthroline in HClO4 Solutions on Columnar-Structured Gold Electrodes. The Excluded Volume Effect by Gómez, M. M, García, M. P, San Fabián, J, Vázquez, L, Salvarezza, R. C, Arvia, A. J

“…The electroadsorption of 1,10-phenanthroline on columnar Au electrodes from x M 1,10-phenanthroline + 0.1 M HClO4 aqueous solutions (5 × 10-4 ≤ x ≤ 5 × 10-3),…”
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Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship by Contreras, R. H, Suardíaz, R, Pérez, C, Crespo-Otero, R, San Fabián, J, García de la Vega, J. M

“…Vicinal 3 J HH coupling constants for monosubstituted ethane molecules present the unusual relationship 3 J HH (180°) < 3 J HH (0°) when the substituent…”
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Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane by Guilleme, J., San Fabián, J., Casanueva, J., Dı́ez, E.

“…Ab initio Hartree–Fock self consistent field and multiconfigurational self consistent field calculations have been carried out to study the dihedral angle…”
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Vicinal Fluorine–Proton Coupling Constants: II. Individual Substituent Effects by San Fabián, J., Guilleme, J., Dı́ez, E.

“…The angular dependence and the effect of individual substituents upon the NMR vicinal fluorine–proton couplings3JFHhave been studied using data sets of…”
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Solvent Effects on Oxygen-17 Chemical Shifts in Methyl Formate: Linear Solvation Shift Relationships by de Kowalewski, Dora G., Kowalewski, Valdemar J., Contreras, Ruben H., Dı́ez, Ernesto, Casanueva, Jorge, San Fabián, Jesús, Esteban, Angel L., Galache, Maria P.

“…A multiple linear regression analysis has been carried out using the Kamlet–Abboud–Taft solvatochromic parameters in order to quantify the solvent effects on…”
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NMR spin-spin coupling constants and hyperconjugative interactions by Contreras, R. H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., de la Vega, J. M. García

“…The potential of NMR spin–spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through…”
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Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1 by García De La Vega, J. M., San Fabián, J., Crespo-Otero, R., Suardíaz, R., Pérez, C.

“…Theoretical Karplus equations for determining the conformation in proteins is applied to phenylalanine and tyrosine residues of Desulfovibrio vulgaris…”
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Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1 by García De La Vega, J. M, San Fabián, J, Crespo-Otero, R, Suardíaz, R, Pérez, C

“…Theoretical Karplus equations for determining the conformation in proteins is applied to phenylalanine and tyrosine residues of Desulfovibrio vulgaris…”
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Theoretical DFT karplus equations: Amino acid side‐chain torsion angle χ 1 by García De La Vega, J. M., San Fabián, J., Crespo‐Otero, R., Suardíaz, R., Pérez, C.

“…Theoretical Karplus equations for determining the conformation in proteins is applied to phenylalanine and tyrosine residues of Desulfovibrio vulgaris…”
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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1 J CH by San Fabián, J., García de la Vega, J.M., Suardíaz, R., Fernández‐Oliva, M., Pérez, C., Crespo‐Otero, R., Contreras, R.H.

“…Optimized shifting and/or scaling factors for calculating one‐bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of…”
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Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship by Contreras, R H, Suardíaz, R, Pérez, C, Crespo-Otero, R, San Fabián, J, García de la Vega, J M

“…Vicinal (3)JHH coupling constants for monosubstituted ethane molecules present the unusual relationship (3)JHH (180°) < (3)JHH (0°) when the substituent…”
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