Publicacións en colaboración con investigadores/as de Universidade Do Porto (12)

2023

  1. Electron density analysis on the alpha acidity of nitriles

    Theoretical Chemistry Accounts, Vol. 142, Núm. 9

2017

  1. Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study

    Inorganic Chemistry, Vol. 56, Núm. 4, pp. 2124-2134

2016

  1. On the effects of the basis set superposition error on the change of QTAIM charges in adduct formation. Application to complexes between morphine and cocaine and their main metabolites

    RSC Advances, Vol. 6, Núm. 112, pp. 110642-110655

  2. Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study

    Inorganic Chemistry, Vol. 55, Núm. 7, pp. 3653-3662

2014

  1. Charge distribution in Mn(salen) complexes

    International Journal of Quantum Chemistry, Vol. 114, Núm. 8, pp. 525-533

  2. Effects of axial coordination on immobilized Mn(salen) catalysts

    Journal of Physical Chemistry A, Vol. 118, Núm. 45, pp. 10788-10796

  3. Principal component analysis of Mn(salen) catalysts

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 46, pp. 25364-25376

2011

  1. Hydration structure of cocaine and its metabolites: A molecular dynamics study

    Journal of Solution Chemistry, Vol. 40, Núm. 4, pp. 656-679

2010

  1. Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis

    International Journal of Quantum Chemistry

2009

  1. On the electronic structure of cocaine and its metabolites

    Journal of Physical Chemistry A, Vol. 113, Núm. 50, pp. 13937-13942

  2. Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution

    Chemical Physics Letters, Vol. 467, Núm. 4-6, pp. 249-254

2007

  1. QTAIM electron density study of natural chalcones

    Chemical Physics Letters, Vol. 446, Núm. 1-3, pp. 1-7