Publicacións en colaboración con investigadores/as de Universidad del Sinú (10)

2024

  1. A closer look to the bispericyclic transition structure leading to 4 + 2 and 2 + 4 cycloadducts in the endo dimerization of cyclopentadiene

    International Journal of Quantum Chemistry, Vol. 124, Núm. 1

2023

  1. Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

    International Journal of Quantum Chemistry, Vol. 123, Núm. 15

  2. Receptor-Based Pharmacophore Modelling of a series of ligands used as inhibitors of the SARS-CoV-2 virus by complementary theoretical approaches, molecular docking, and reactivity descriptors.

    F1000Research, Vol. 12

2022

  1. Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines

    Journal of Molecular Modeling, Vol. 28, Núm. 5

  2. New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices

    F1000Research, Vol. 11

2021

  1. New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes

    Heliyon, Vol. 7, Núm. 4

2020

  1. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

    Structural Chemistry, Vol. 31, Núm. 5, pp. 1745-1756

  2. Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character

    Heliyon, Vol. 6, Núm. 7

2019

  1. Synthesis of pyrazolo-fused 4-azafluorenones in an ionic liquid. mechanistic insights by joint studies using DFT analysis and mass spectrometry

    Catalysts, Vol. 9, Núm. 10

2018

  1. Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method

    International Journal of Quantum Chemistry, Vol. 118, Núm. 23