Publicaciones en colaboración con investigadores/as de Universidad de Málaga (62)

2024

  1. Rational Design of a Potential New Nematicide Targeting Chitin Deacetylase

    Journal of Agricultural and Food Chemistry, Vol. 72, Núm. 5, pp. 2482-2491

  2. Targeting bacterial growth in biofilm conditions: rational design of novel inhibitors to mitigate clinical and food contamination using QSAR

    Journal of Enzyme Inhibition and Medicinal Chemistry, Vol. 39, Núm. 1

2023

  1. Dimeric tetrabromo-p-quinodimethanes: synthesis and structural/electronic properties

    Chemical Science, Vol. 14, Núm. 37, pp. 10112-10120

  2. Isomerism tunes the diradical character of difluorenopyrroles at constant Hückel-level anti-aromaticity

    Chemical Science, Vol. 14, Núm. 46, pp. 13468-13474

2022

  1. Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles

    Angewandte Chemie - International Edition, Vol. 61, Núm. 33

  2. Rational Design of Chitin Deacetylase Inhibitors for Sustainable Agricultural Use Based on Molecular Topology

    Journal of Agricultural and Food Chemistry, Vol. 70, Núm. 41, pp. 13118-13131

  3. Strain Switching in van der Waals Heterostructures Triggered by a Spin-Crossover Metal–Organic Framework

    Advanced Materials, Vol. 34, Núm. 11

2021

  1. Chitin deacetylase, a novel target for the design of agricultural fungicides

    Journal of Fungi, Vol. 7, Núm. 12

2020

  1. Diindenoanthracene Diradicaloids Enable Rational, Incremental Tuning of Their Singlet-Triplet Energy Gaps

    Chem, Vol. 6, Núm. 6, pp. 1353-1368

  2. Drugs repurposing for coronavirus treatment: computational study based on molecular topology

    Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación, Núm. 12, pp. 15-18

  3. Molecular Topology QSAR Strategy for Crop Protection: New Natural Fungicides with Chitin Inhibitory Activity

    ACS Omega, Vol. 5, Núm. 27, pp. 16358-16365

  4. Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids

    Journal of the American Chemical Society, Vol. 142, Núm. 3, pp. 1548-1555

  5. Monoradicals and Diradicals of Dibenzofluoreno[3,2- b]fluorene Isomers: Mechanisms of Electronic Delocalization

    Journal of the American Chemical Society, Vol. 142, Núm. 48, pp. 20444-20455

  6. What place does molecular topology have in today’s drug discovery?

    Expert Opinion on Drug Discovery, Vol. 15, Núm. 10, pp. 1133-1144

2019

  1. DesmoL2, an effective tool for the construction of molecular libraries and its application to QSAR using molecular topology

    Molecules, Vol. 24, Núm. 4

  2. Fluoreno[2,1-a] fluorene: An ortho -naphthoquinodimethane-based system with partial diradical character

    Chemical Communications, Vol. 55, Núm. 94, pp. 14186-14189

  3. Molecular topology and QSAR multi-target analysis to boost the in silico research for fungicides in agricultural chemistry

    Molecular Diversity, Vol. 23, Núm. 2, pp. 371-379

2018

  1. Alzheimer: A decade of drug design. Why molecular topology can be an extra edge?

    Current Neuropharmacology, Vol. 16, Núm. 6, pp. 849-864

  2. Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal-Organic Framework

    Journal of the American Chemical Society, Vol. 140, Núm. 33, pp. 10562-10569

  3. Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets

    Nature Chemistry, Vol. 10, Núm. 11, pp. 1134-1140