Publicaciones en colaboración con investigadores/as de Harvard University (11)

2020

  1. Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

    Biophysical Journal, Vol. 118, Núm. 12, pp. 2979-2988

2006

  1. Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

    Journal of Physical Chemistry B, Vol. 110, Núm. 23, pp. 11525-11539

2003

  1. A charge-scaling method to treat solvent in QM/MM simulations

    Theoretical Chemistry Accounts

  2. Alkaline hydrolysis of amide bonds: Effect of bond twist and nitrogen pyramidalization

    Journal of Physical Chemistry A, Vol. 107, Núm. 13, pp. 2304-2315

2002

  1. Erratum: Electron transport through thin organic films in metal-insulator-metal junctions based on self-assembled monolayers (Angewandte Chemie - International Edition (2001) 123 (5075-5085))

    Angewandte Chemie - International Edition

  2. Molecular rectification in a metal-insulator-metal junction based on self-assembled monolayers

    Journal of the American Chemical Society, Vol. 124, Núm. 39, pp. 11730-11736

  3. Theoretical evaluation of pKa in phosphoranes: Implications for phosphate ester hydrolysis

    Journal of the American Chemical Society, Vol. 124, Núm. 18, pp. 5010-5018

2001

  1. Correlating electron transport and molecular structure in organic thin films

    Angewandte Chemie - International Edition, Vol. 40, Núm. 12, pp. 2316-2320

  2. Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: Application of hammond and anti-hammond postulates to understand hydrolysis in solution

    Journal of the American Chemical Society, Vol. 123, Núm. 47, pp. 11755-11763

  3. Synthesis of a novel diarylphosphinic acid: A distorted ground state mimic and transition state analogue for amide hydrolysis

    Tetrahedron, Vol. 57, Núm. 52, pp. 10299-10307

1999

  1. Mechanism of alkaline hydrolysis of cyclic and acyclic sulfates: An ab initio study with solvation correction

    Journal of the American Chemical Society, Vol. 121, Núm. 23, pp. 5548-5558