Improvements in DFT Calculations of Spin–Spin Coupling Constants von Fabián, J. San, García de la Vega, J. M, San Fabián, E

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Influence of the Preparation Route of Bimetallic Pt−Au Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction von 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

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

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Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine von San Fabián, J., Omar, S., García de la Vega, J. M.

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Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues von Suardíaz, R, Crespo-Otero, R, Pérez, C, San Fabián, J, García de la Vega, J M

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Vicinal fluorine-fluorine coupling constants: Fourier analysis von San Fabián, J, Westra Hoekzema, A J A

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Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants von García de la Vega, J. M., Omar, S., San Fabián, J.

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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH von San Fabián, J., García de la Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., Contreras, R.H.

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Spin–spin coupling constants in ethylene: equilibrium values von San Fabián, J., Casanueva, J., Dı́ez, E., Esteban, A.L.

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Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants von San Fabián, J., Díez, E., García de la Vega, J. M., Suardíaz, R.

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Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants von Guilleme, J., San Fabián, J.

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Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship von Contreras, R. H, Suardíaz, R, Pérez, C, Crespo-Otero, R, San Fabián, J, García de la Vega, J. M

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MCSCF calculations of NMR spin–spin coupling constant of the HF molecule von San Fabián, J., Casanueva, J., San Fabián, E., Guilleme, J.

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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 So... von Gómez, M. M, García, M. P, San Fabián, J, Vázquez, L, Salvarezza, R. C, Arvia, A. J

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Adsorption of 1,10-Phenanthroline in HClO4 Solutions on Columnar-Structured Gold Electrodes. The Excluded Volume Effect von Gómez, M. M, García, M. P, San Fabián, J, Vázquez, L, Salvarezza, R. C, Arvia, A. J

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Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane von Guilleme, J., San Fabián, J., Casanueva, J., Dı́ez, E.

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Vicinal Fluorine–Proton Coupling Constants: II. Individual Substituent Effects von San Fabián, J., Guilleme, J., Dı́ez, E.

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NMR spin-spin coupling constants and hyperconjugative interactions von Contreras, R. H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., de la Vega, J. M. García

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Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1 von García De La Vega, J. M., San Fabián, J., Crespo-Otero, R., Suardíaz, R., Pérez, C.

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Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1 von García De La Vega, J. M, San Fabián, J, Crespo-Otero, R, Suardíaz, R, Pérez, C

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