Publicaciones en colaboración con investigadores/as de Barcelona Institute for Science and Technology (9)

2022

  1. Accelerating the Photocatalytic Atom Transfer Radical Addition Reaction Induced by Bi2O3 with Amines: Experiment and Computation

    ChemCatChem, Vol. 14, Núm. 12

2021

  1. Shedding light on the nature of the catalytically active species in photocatalytic reactions using Bi2O3 semiconductor

    Nature Communications, Vol. 12, Núm. 1

2020

  1. Assessing the Recyclability of Supramolecularly Assembled Organocatalytic Species: A Theoretical Insight

    Israel Journal of Chemistry, Vol. 60, Núm. 3-4, pp. 475-484

  2. Development of immobilized spinol-derived chiral phosphoric acids for catalytic continuous flow processes. Use in the catalytic desymmetrization of 3,3-disubstituted oxetanes

    ACS Catalysis, Vol. 10, Núm. 24, pp. 14971-14983

  3. Separating Enthalpic, Configurational, and Solvation Entropic Components in Host-Guest Binding: Application to Cucurbit[7]uril Complexes through a Full in Silico Approach via Water Nanodroplets

    Journal of Physical Chemistry B, Vol. 124, Núm. 46, pp. 10486-10499

2019

  1. DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis

    Tetrahedron, Vol. 75, Núm. 13, pp. 1852-1859

  2. Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes

    Organic Letters, Vol. 21, Núm. 9, pp. 3187-3192

  3. Reduction rate of 1-phenyl phospholane 1-oxide enhanced by silanol byproducts: Comprehensive DFT study and kinetic modeling linked to reagent design

    Journal of Organic Chemistry, Vol. 84, Núm. 17, pp. 10579-10592

2018

  1. Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study

    Journal of Molecular Modeling, Vol. 24, Núm. 7