Grupo de Teoría y Simulaciones
Donostia International Physics Center
San Sebastián, EspañaPublicacións en colaboración con investigadores/as de Donostia International Physics Center (9)
2021
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Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5825-5838
2019
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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
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Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character
Physical Chemistry Chemical Physics, Vol. 21, Núm. 15, pp. 7941-7952
2018
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Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine/urea exchange
Polymer, Vol. 145, pp. 127-136
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Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study
ChemistryOpen, Vol. 7, Núm. 3, pp. 248-255
2017
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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
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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
2014
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Assessment of the second-order perturbative corrections to PNOF5
Molecular Physics, Vol. 112, Núm. 5-6, pp. 1-8
2011
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Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study
Inorganic Chemistry, Vol. 50, Núm. 19, pp. 9219-9229