Publications by the researcher in collaboration with Fernando Ruiperez Cillán (23)

2022

  1. Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies

    Frontiers in Materials, Vol. 9

2021

  1. Theoretical characterization of new frustrated lewis pairs for responsive materials

    Polymers, Vol. 13, Núm. 10

2019

  1. Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials

    Journal of Organic Chemistry, Vol. 84, Núm. 7, pp. 4200-4210

  2. Effect of Regioisomerism on Processability and Mechanical Properties of Amine/Urea Exchange Based Poly(urea-urethane) Vitrimers

    ACS Applied Polymer Materials, Vol. 1, Núm. 9, pp. 2472-2481

  3. Effect of molecular structure in the chain mobility of dichalcogenide-based polymers with self-healing capacity

    Polymers, Vol. 11, Núm. 12

2018

  1. Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine/urea exchange

    Polymer, Vol. 145, pp. 127-136

  2. Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study

    ChemistryOpen, Vol. 7, Núm. 3, pp. 248-255

  3. Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots

    Journal of the American Chemical Society, Vol. 140, Núm. 40, pp. 12862-12869

2017

  1. Aromatic diselenide crosslinkers to enhance the reprocessability and self-healing of polyurethane thermosets

    Polymer Chemistry, Vol. 8, Núm. 23, pp. 3641-3646

  2. The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 28, pp. 18461-18470

2016

  1. Design of new disulfide-based organic compounds for the improvement of self-healing materials

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 3, pp. 1758-1770

  2. Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks

    Journal of Materials Chemistry C, Vol. 4, Núm. 26, pp. 6220-6223

2014

  1. Assessment of the second-order perturbative corrections to PNOF5

    Molecular Physics, Vol. 112, Núm. 5-6, pp. 1-8

2013

  1. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics, Vol. 138, Núm. 15

  2. Computational study of Be2 using Piris natural orbital functionals

    Journal of Molecular Modeling, Vol. 19, Núm. 5, pp. 1967-1972

  3. Quantum chemical study of the reactions between Pd+/Pt + and H2O/H2S

    Chemistry - A European Journal, Vol. 19, Núm. 27, pp. 8832-8838

  4. The natural orbital functional theory of the bonding in Cr2, Mo2 and W2

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 6, pp. 2055-2062

2012

  1. A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)] +

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 26, pp. 9306-9310

  2. Performance of PNOF5 natural orbital functional for radical formation reactions: Hydrogen atom abstraction and C-C and O-O homolytic bond cleavage in selected molecules

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2646-2652

2011

  1. A natural orbital functional for multiconfigurational states

    Journal of Chemical Physics, Vol. 134, Núm. 16