Publikationen in Zusammenarbeit mit Forschern von Harvard University (8)

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. 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. 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

  2. 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