Associate Prof. Fernando Ruiperez

@article{irigoyen-2026-quantum-chemical-study-for,
  title = {Quantum-Chemical Study for Understanding the Low Incorporation
of 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerization
with Vinyl Monomers},
  author = {Mikel Irigoyen and Alice Marchand and Xabier Lopez de Pariza and Timo Melchin and Aitor Barquero and Jon M. Matxain and Haritz Sardón and Jose R. Leiza and Fernando Ruipérez},
  journal = {Macromolecules},
  year = {2026},
  volume = {59},
  number = {14},
  pages = {8509-8521},
  doi = {10.1021/acs.macromol.6c00681},
  url = {https://doi.org/10.1021/acs.macromol.6c00681},
}

@article{10-1039-d5ra09279e,
  title = {Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking},
  author = {Unai Calvo and Jon M. Matxain and Jose Javier Egurrola and Aizeti Burgoa and Fernando Ruipérez},
  journal = {RSC Adv.},
  year = {2026},
  volume = {16},
  number = {10},
  pages = {9167--9179},
  doi = {10.1039/d5ra09279e},
  url = {https://doi.org/10.1039/d5ra09279e},
}

@article{teotonico-2026-dynamic-exchange-in-vinylogous,
  title = {Dynamic exchange in vinylogous urethane vitrimers: computational and experimental approaches to screen structure–property relationships of dynamic bonds},
  author = {Jacopo Teotonico and Fernando Ruipérez and Nicholas Ballard},
  journal = {Polymer Chemistry},
  year = {2026},
  volume = {17},
  number = {23},
  pages = {2479-2490},
  doi = {10.1039/d6py00217j},
  url = {https://doi.org/10.1039/d6py00217j},
}

@article{maceiras-2026-glycidol-polymerization,
  title = {An insight into the monomeric isomerism in the polymerization of glycidol with B(C6F5)3: A DFT study of the initiation, propagation and cyclization steps},
  author = {Xuban Gastearena and Fernando Ruipérez and Fabienne Barroso-Bujans and Anabel Lam and Jon M. Matxain},
  journal = {Polymer},
  year = {2026},
  volume = {350},
  number = {129792},
  doi = {10.1016/j.polymer.2026.129792},
  url = {https://doi.org/10.1016/j.polymer.2026.129792},
}

@article{10-1002-pol-20241163,
  title = {Introduction of 9‐Bromo‐9‐Borafluorene Scaffold Into Deep Blue Emitting π‐Conjugated Polymers},
  author = {Jacopo Teotonico and Daniele Mantione and Kimberly K. Hollister and Haritz Sardon and Nicholas Ballard and Fernando Ruipérez and Robert J. Gilliard and Fernando Vidal},
  journal = {Journal of Polymer Science},
  year = {2025},
  volume = {63},
  number = {17},
  pages = {3538--3545},
  doi = {10.1002/pol.20241163},
  url = {https://doi.org/10.1002/pol.20241163},
}

@article{10-1039-d4dt03425b,
  title = {Exploring N 2 activation using novel Lewis acid/base pairs: computational insight into frustrated Lewis pair reactivity},
  author = {Xuban Gastearena and Jon M. Matxain and Fernando Ruipérez},
  journal = {Dalton Trans.},
  year = {2025},
  volume = {54},
  number = {10},
  pages = {4338--4352},
  doi = {10.1039/d4dt03425b},
  url = {https://doi.org/10.1039/d4dt03425b},
}

@article{10-1002-cphc-202500624,
  title = {Dual Lewis Acid–Base Molecular Cages Facilitate Cooperative N 2 Activation: Insights from Theory},
  author = {Holliness Nose and Fernando Ruipérez},
  journal = {ChemPhysChem},
  year = {2025},
  doi = {10.1002/cphc.202500624},
  url = {https://doi.org/10.1002/cphc.202500624},
}

@article{10-1021-acs-joc-4c02264,
  title = {Computational Analysis of the Lewis Acid-Catalyzed Zwitterionic Ring-Expansion Polymerization (ZREP) of Monosubstituted Ethylene Oxide},
  author = {Xuban Gastearena and Fabienne Barroso-Bujans and Fernando Ruipérez and Jon M. Matxain},
  journal = {J. Org. Chem.},
  year = {2025},
  volume = {90},
  number = {7},
  pages = {2592--2601},
  doi = {10.1021/acs.joc.4c02264},
  url = {https://doi.org/10.1021/acs.joc.4c02264},
}

@article{10-1021-acsapm-4c00840,
  title = {Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection},
  author = {Fermin Elizalde and Vincent Pertici and Robert Aguirresarobe and Marta Ximenis and Giulia Vozzolo and Luis Lezama and Fernando Ruipérez and Didier Gigmes and Haritz Sardon},
  journal = {ACS Appl. Polym. Mater.},
  year = {2024},
  volume = {6},
  number = {12},
  pages = {7057--7065},
  doi = {10.1021/acsapm.4c00840},
  url = {https://doi.org/10.1021/acsapm.4c00840},
}

@article{10-1039-d3ra07675j,
  title = {An integrated experimental and theoretical approach to probe Cr( vi ) uptake using decorated halloysite nanotubes for efficient water treatment},
  author = {Syed Nadeem Ahmad Shah and Sonia Zulfiqar and Fernando Ruipérez and Muhammad Rafique and Mudassir Iqbal and Michael J. Forrester and Muhammad Ilyas Sarwar (Late) and Eric W. Cochran},
  journal = {RSC Adv.},
  year = {2024},
  volume = {14},
  number = {5},
  pages = {2947--2960},
  doi = {10.1039/d3ra07675j},
  url = {https://doi.org/10.1039/d3ra07675j},
}

@article{10-1039-d3py01047c,
  title = {A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers},
  author = {Jacopo Teotonico and Daniele Mantione and Laura Ballester-Bayarri and Marta Ximenis and Haritz Sardon and Nicholas Ballard and Fernando Ruipérez},
  journal = {Polym. Chem.},
  year = {2024},
  volume = {15},
  number = {3},
  pages = {181--192},
  doi = {10.1039/d3py01047c},
  url = {https://doi.org/10.1039/d3py01047c},
}

@article{10-1016-j-eurpolymj-2023-112410,
  title = {Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers},
  author = {Shaghayegh Hamzehlou and Aitor Barquero and Amaia Agirre and Fernando Ruipérez and Jose Ramon Leiza},
  journal = {European Polymer Journal},
  year = {2023},
  volume = {198},
  doi = {10.1016/j.eurpolymj.2023.112410},
  url = {https://doi.org/10.1016/j.eurpolymj.2023.112410},
}

@article{10-1021-acsapm-3c01616,
  title = {Bio-Based Polyhydroxyanthraquinones as High-Voltage Organic Electrode Materials for Batteries},
  author = {Tijs Lap and Nicolas Goujon and Daniele Mantione and Fernando Ruipérez and David Mecerreyes},
  journal = {ACS Appl. Polym. Mater.},
  year = {2023},
  volume = {5},
  number = {11},
  pages = {9128--9137},
  doi = {10.1021/acsapm.3c01616},
  url = {https://doi.org/10.1021/acsapm.3c01616},
}

@article{10-1021-acs-macromol-1c02103,
  title = {Fundamental Insights into Free-Radical Polymerization in the Presence of Catechols and Catechol-Functionalized Monomers},
  author = {N. Jimenez and F. Ruiperez and E. G. D. Roman and J. M. Asua and N. Ballard},
  journal = {Macromolecules},
  year = {2022},
  volume = {55},
  number = {1},
  pages = {49-64},
  doi = {10.1021/acs.macromol.1c02103},
  url = {https://doi.org/10.1021/acs.macromol.1c02103},
}

@article{10-1038-s41598-022-20189-5,
  title = {Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture},
  author = {B. Stankovic and I. Barbarin and O. Sanz and R. Tomovska and F. Ruiperez},
  journal = {Scientific Reports},
  year = {2022},
  volume = {12},
  number = {1},
  doi = {10.1038/s41598-022-20189-5},
  url = {https://doi.org/10.1038/s41598-022-20189-5},
}

@article{10-1002-pol-20220099,
  title = {Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics},
  author = {S. Hamzehlou and F. Ruiperez},
  journal = {Journal of Polymer Science},
  year = {2022},
  volume = {60},
  number = {13},
  pages = {1988-1999},
  doi = {10.1002/pol.20220099},
  url = {https://doi.org/10.1002/pol.20220099},
}

@article{10-3389-fmats-2022-859482,
  title = {Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies},
  author = {M. Irigoyen and J. M. Matxain and F. Ruiperez},
  journal = {Frontiers in Materials},
  year = {2022},
  volume = {9},
  doi = {10.3389/fmats.2022.859482},
  url = {https://doi.org/10.3389/fmats.2022.859482},
}

@article{10-1002-batt-202200155,
  title = {Aging Effect of Catechol Redox Polymer Nanoparticles for Hybrid Supercapacitors},
  author = {A. Gallastegui and O. Camara and D. Minudri and N. Goujon and N. Patil and F. Ruiperez and R. Marcilla and D. Mecerreyes},
  journal = {Batteries & Supercaps},
  year = {2022},
  volume = {5},
  number = {9},
  doi = {10.1002/batt.202200155},
  url = {https://doi.org/10.1002/batt.202200155},
}

@article{10-3390-polym13101573,
  title = {Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials},
  author = {M. Galdeano and F. Ruiperez and J. M. Matxain},
  journal = {Polymers},
  year = {2021},
  volume = {13},
  number = {10},
  doi = {10.3390/polym13101573},
  url = {https://doi.org/10.3390/polym13101573},
}

@article{10-1002-anie-202014860,
  title = {Selective Chemical Upcycling of Mixed Plastics Guided by a Thermally Stable Organocatalyst},
  author = {C. Jehanno and J. Demarteau and D. Mantione and M. C. Arno and F. Ruiperez and J. L. Hedrick and A. P. Dove and H. Sardon},
  journal = {Angewandte Chemie-International Edition},
  year = {2021},
  volume = {60},
  number = {12},
  pages = {6710-6717},
  doi = {10.1002/anie.202014860},
  url = {https://doi.org/10.1002/anie.202014860},
}

@article{10-1039-d1py00734c,
  title = {Novel imino- and aryl-sulfonate based photoacid generators for the cationic ring-opening polymerization of epsilon-caprolactone},
  author = {X. L. Pariza and E. C. Jara and N. Zivic and F. Ruiperez and T. E. Long and H. Sardon},
  journal = {Polymer Chemistry},
  year = {2021},
  volume = {12},
  number = {28},
  pages = {4035-4042},
  doi = {10.1039/d1py00734c},
  url = {https://doi.org/10.1039/d1py00734c},
}

@article{10-1021-acs-jctc-1c00544,
  title = {Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies},
  author = {Veronica Postils and Fernando Ruiperez and David Casanova and V. Postils and F. Ruiperez and D. Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2021},
  volume = {17},
  number = {9},
  pages = {5825-5838},
  doi = {10.1021/acs.jctc.1c00544},
  url = {https://doi.org/10.1021/acs.jctc.1c00544},
}

@article{10-3390-polym13183098,
  title = {Ionic Inter-Particle Complexation Effect on the Performance of Waterborne Coatings},
  author = {M. Argaiz and F. Ruiperez and M. Aguirre and R. Tomovska},
  journal = {Polymers},
  year = {2021},
  volume = {13},
  number = {18},
  doi = {10.3390/polym13183098},
  url = {https://doi.org/10.3390/polym13183098},
}

@article{10-1039-d0py00126k,
  title = {Understanding the emulsion copolymerization kinetics of vinyl acetate and vinyl silanes},
  author = {A. Barquero and F. Ruiperez and M. J. Barandiaran and J. R. Leiza},
  journal = {Polymer Chemistry},
  year = {2020},
  volume = {11},
  number = {13},
  pages = {2390-2398},
  doi = {10.1039/d0py00126k},
  url = {https://doi.org/10.1039/d0py00126k},
}

@article{10-1021-acs-macromol-9b02648,
  title = {Thioxanthone-Based Photobase Generators for the Synthesis of Polyurethanes via the Photopolymerization of Polyols and Polyisocyanates},
  author = {N. Zivic and N. Sadaba and N. Almandoz and F. Ruiperez and D. Mecerreyes and H. Sardon},
  journal = {Macromolecules},
  year = {2020},
  volume = {53},
  number = {6},
  pages = {2069-2076},
  doi = {10.1021/acs.macromol.9b02648},
  url = {https://doi.org/10.1021/acs.macromol.9b02648},
}

@article{10-1021-acsmacrolett-0c00164,
  title = {Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling},
  author = {C. Jehanno and J. Demarteau and D. Mantione and M. C. Arno and F. Ruiperez and J. L. Hedrick and A. P. Dove and H. Sardon},
  journal = {Acs Macro Letters},
  year = {2020},
  volume = {9},
  number = {4},
  pages = {443-447},
  doi = {10.1021/acsmacrolett.0c00164},
  url = {https://doi.org/10.1021/acsmacrolett.0c00164},
}

@article{10-1021-acscatal-0c00689,
  title = {Selective Organocatalytic Preparation of Trimethylene Carbonate from Oxetane and Carbon Dioxide},
  author = {J. Huang and C. Jehanno and J. C. Worch and F. Ruiperez and H. Sardon and A. P. Dove and O. Coulembier},
  journal = {Acs Catalysis},
  year = {2020},
  volume = {10},
  number = {10},
  pages = {5399-5404},
  doi = {10.1021/acscatal.0c00689},
  url = {https://doi.org/10.1021/acscatal.0c00689},
}

@article{10-1039-d0se00531b,
  title = {Proton trap effect on catechol-pyridine redox polymer nanoparticles as organic electrodes for lithium batteries},
  author = {A. Gallastegui and D. Minudri and N. Casado and N. Goujon and F. Ruiperez and N. Patil and C. Detrembleur and R. Marcilla and D. Mecerreyes},
  journal = {Sustainable Energy & Fuels},
  year = {2020},
  volume = {4},
  number = {8},
  pages = {3934-3942},
  doi = {10.1039/d0se00531b},
  url = {https://doi.org/10.1039/d0se00531b},
}

@article{10-1021-acsapm-0c00799,
  title = {Nearly Perfect 3D Structures Obtained by Assembly of Printed Parts of Polyamide lonene Self-Healing Elastomer},
  author = {K. O'Harra and N. Sadaba and M. Irigoyen and F. Ruiperez and R. Aguirresarobe and H. Sardon and J. Bara},
  journal = {Acs Applied Polymer Materials},
  year = {2020},
  volume = {2},
  number = {11},
  pages = {4352-4359},
  doi = {10.1021/acsapm.0c00799},
  url = {https://doi.org/10.1021/acsapm.0c00799},
}

@article{10-1039-c8py00900g,
  title = {Why can Dispolreg 007 control the nitroxide mediated polymerization of methacrylates?},
  author = {A. Simula and F. Ruiperez and N. Ballard and J. R. Leiza and S. Es and J. M. Asua},
  journal = {Polymer Chemistry},
  year = {2019},
  volume = {10},
  number = {1},
  pages = {106-113},
  doi = {10.1039/c8py00900g},
  url = {https://doi.org/10.1039/c8py00900g},
}

@article{10-1021-acssuschemeng-9b01300,
  title = {Rational Study of DBU Salts for the CO2 Insertion into Epoxides for the Synthesis of Cyclic Carbonates},
  author = {N. Fanjul-Mosteirin and C. Jehanno and F. Ruiperez and H. Sardon and A. P. Dove},
  journal = {Acs Sustainable Chemistry & Engineering},
  year = {2019},
  volume = {7},
  number = {12},
  pages = {10633-10640},
  doi = {10.1021/acssuschemeng.9b01300},
  url = {https://doi.org/10.1021/acssuschemeng.9b01300},
}

@article{10-1021-acssuschemeng-9b01903,
  title = {Pyridinium Containing Amide Based Polymeric Ionic Liquids for CO2/CH4 Separation},
  author = {S. Zulfiqar and D. Mantione and O. El Tall and F. Ruiperez and M. I. Sarwar and A. Rothenberger and D. Mecerreyes},
  journal = {Acs Sustainable Chemistry & Engineering},
  year = {2019},
  volume = {7},
  number = {12},
  pages = {10241-10247},
  doi = {10.1021/acssuschemeng.9b01903},
  url = {https://doi.org/10.1021/acssuschemeng.9b01903},
}

@article{10-1021-acs-orglett-9b00988,
  title = {Perovskite Solar Cells Based on Oligotriarylamine Hexaarylbenzene as Hole-Transporting Materials},
  author = {M. Shasti and S. F. Volker and S. Collavini and S. Valero and F. Ruiperez and A. Mortezaali and S. M. Zakeeruddin and M. Gratzel and A. Hagfeldt and J. L. Delgado},
  journal = {Organic Letters},
  year = {2019},
  volume = {21},
  number = {9},
  pages = {3261-3264},
  doi = {10.1021/acs.orglett.9b00988},
  url = {https://doi.org/10.1021/acs.orglett.9b00988},
}

@article{10-1021-acsaem-9b00735,
  title = {In situ Investigations of a Proton Trap Material: A PEDOT-Based Copolymer with Hydroquinone and Pyridine Side Groups Having Robust Cyclability in Organic Electrolytes and Ionic Liquids},
  author = {L. Akerlund and R. Emanuelsson and G. Hernandez and F. Ruiperez and N. Casado and D. Brandell and M. Stromme and D. Mecerreyes and M. Sjodin},
  journal = {Acs Applied Energy Materials},
  year = {2019},
  volume = {2},
  number = {6},
  pages = {4486-4495},
  doi = {10.1021/acsaem.9b00735},
  url = {https://doi.org/10.1021/acsaem.9b00735},
}

@article{10-1039-c8cp07358a,
  title = {Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character},
  author = {Diego Lopez-Carballeira and Maria Zubiria and David Casanova and Fernando Ruiperez and D. Lopez-Carballeira and M. Zubiria and D. Casanova and F. Ruiperez},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2019},
  volume = {21},
  number = {15},
  pages = {7941-7952},
  doi = {10.1039/c8cp07358a},
  url = {https://doi.org/10.1039/c8cp07358a},
}

@article{10-1039-c9tc01609k,
  title = {How cyclic chain topology can reduce the crystallization rate of poly(3-hexylthiophene) and promote the formation of liquid crystalline phases in comparison with linear analogue chains},
  author = {J. Maiz and G. M. Liu and F. Ruiperez and N. Delbosc and O. Coulembier and D. J. Wang and A. J. Muller},
  journal = {Journal of Materials Chemistry C},
  year = {2019},
  volume = {7},
  number = {22},
  pages = {6548-6558},
  doi = {10.1039/c9tc01609k},
  url = {https://doi.org/10.1039/c9tc01609k},
}

@article{10-1021-acsapm-9b00589,
  title = {Effect of Regioisomerism on Processability and Mechanical Properties of Amine/Urea Exchange Based Poly(urea-urethane) Vitrimers},
  author = {A. Erice and I. Azcune and A. R. Luzuriaga and F. Ruiperez and M. Irigoyen and J. M. Matxain and J. M. Asua and H. J. Grande and A. Rekondo},
  journal = {Acs Applied Polymer Materials},
  year = {2019},
  volume = {1},
  number = {9},
  pages = {2472-2481},
  doi = {10.1021/acsapm.9b00589},
  url = {https://doi.org/10.1021/acsapm.9b00589},
}

@article{10-3390-polym11121960,
  title = {Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity},
  author = {M. Irigoyen and J. M. Matxain and F. Ruiperez},
  journal = {Polymers},
  year = {2019},
  volume = {11},
  number = {12},
  doi = {10.3390/polym11121960},
  url = {https://doi.org/10.3390/polym11121960},
}

@article{10-1021-acs-joc-9b00014,
  title = {Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials},
  author = {M. Irigoyen and A. Fernandez and A. Ruiz and F. Ruiperez and J. M. Matxain},
  journal = {Journal of Organic Chemistry},
  year = {2019},
  volume = {84},
  number = {7},
  pages = {4200-4210},
  doi = {10.1021/acs.joc.9b00014},
  url = {https://doi.org/10.1021/acs.joc.9b00014},
}

@article{10-1039-c9py00062c,
  title = {Copolymerization of (meth)acrylates with vinyl aromatic macromonomers: understanding the mechanism of retardation on the kinetics with acrylates},
  author = {M. Bandiera and S. Hamzehlou and F. Ruiperez and M. Aguirre and R. Balk and M. J. Barandiaran and J. R. Leiza},
  journal = {Polymer Chemistry},
  year = {2019},
  volume = {10},
  number = {14},
  pages = {1769-1779},
  doi = {10.1039/c9py00062c},
  url = {https://doi.org/10.1039/c9py00062c},
}

@article{10-1021-acs-macromol-9b01853,
  title = {Benzoic Acid as an Efficient Organocatalyst for the Statistical Ring-Opening Copolymerization of epsilon-Caprolactone and L-Lactide: A Computational Investigation},
  author = {C. Jehanno and L. Mezzasalma and H. Sardon and F. Ruiperez and O. Coulembier and D. Taton},
  journal = {Macromolecules},
  year = {2019},
  volume = {52},
  number = {23},
  pages = {9238-9247},
  doi = {10.1021/acs.macromol.9b01853},
  url = {https://doi.org/10.1021/acs.macromol.9b01853},
}

@article{10-1080-0144235x-2019-1677062,
  title = {Application of quantum chemical methods in polymer chemistry},
  author = {F. Ruiperez},
  journal = {International Reviews in Physical Chemistry},
  year = {2019},
  volume = {38},
  number = {3-4},
  pages = {343-403},
  doi = {10.1080/0144235x.2019.1677062},
  url = {https://doi.org/10.1080/0144235x.2019.1677062},
}

@article{10-1021-jacs-8b06051,
  title = {Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots},
  author = {L. Vallan and E. P. Urriolabeitia and F. Ruiperez and J. M. Matxain and R. Canton-Vitoria and N. Tagmatarchis and A. M. Benito and W. K. Maser},
  journal = {Journal of the American Chemical Society},
  year = {2018},
  volume = {140},
  number = {40},
  pages = {12862-12869},
  doi = {10.1021/jacs.8b06051},
  url = {https://doi.org/10.1021/jacs.8b06051},
}

@article{10-1002-open-201800003,
  title = {Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study},
  author = {F. Ruiperez and M. Galdeano and E. Gimenez and J. M. Matxain},
  journal = {Chemistryopen},
  year = {2018},
  volume = {7},
  number = {3},
  pages = {248-255},
  doi = {10.1002/open.201800003},
  url = {https://doi.org/10.1002/open.201800003},
}

@article{10-1016-j-polymer-2018-04-076,
  title = {Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine/urea exchange},
  author = {A. Erice and A. R. Luzuriaga and J. M. Matxain and F. Ruiperez and J. M. Asua and H. J. Grande and A. Rekondo},
  journal = {Polymer},
  year = {2018},
  volume = {145},
  pages = {127-136},
  doi = {10.1016/j.polymer.2018.04.076},
  url = {https://doi.org/10.1016/j.polymer.2018.04.076},
}

@article{10-1063-1-5040336,
  title = {Probing the structures and bonding of auropolyynes, Au (C C)(n) Au- (n=1-3), using high-resolution photoelectron imaging},
  author = {I. Leon and F. Ruiperez and J. M. Ugalde and L. S. Wang},
  journal = {Journal of Chemical Physics},
  year = {2018},
  volume = {149},
  number = {14},
  doi = {10.1063/1.5040336},
  url = {https://doi.org/10.1063/1.5040336},
}

@article{10-1002-cphc-201800329,
  title = {Potential Use of Squarates and Croconates as Singlet Fission Sensitizers},
  author = {D. Lopez-Carballeira and D. Casanova and F. Ruiperez},
  journal = {CHEMPHYSCHEM},
  year = {2018},
  volume = {19},
  number = {17},
  pages = {2224-2233},
  doi = {10.1002/cphc.201800329},
  url = {https://doi.org/10.1002/cphc.201800329},
}

@article{10-1039-c7gc03396f,
  title = {Organocatalysed depolymerisation of PET in a fully sustainable cycle using thermally stable protic ionic salt},
  author = {C. Jehanno and I. Flores and A. P. Dove and A. J. Muller and F. Ruiperez and H. Sardon},
  journal = {Green Chemistry},
  year = {2018},
  volume = {20},
  number = {6},
  pages = {1205-1212},
  doi = {10.1039/c7gc03396f},
  url = {https://doi.org/10.1039/c7gc03396f},
}

@article{10-1002-chem-201801069,
  title = {Fullerene-Based Materials as Hole-Transporting/Electron-Blocking Layers: Applications in Perovskite Solar Cells},
  author = {S. F. Volker and M. Valles-Pelarda and J. Pascual and S. Collavini and F. Ruiperez and E. Zuccatti and L. E. Hueso and R. Tena-Zaera and I. Mora-Sero and J. L. Delgado},
  journal = {Chemistry-a European Journal},
  year = {2018},
  volume = {24},
  number = {34},
  pages = {8524-8529},
  doi = {10.1002/chem.201801069},
  url = {https://doi.org/10.1002/chem.201801069},
}

@article{10-1039-c7cp05120d,
  title = {Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives},
  author = {Diego Lopez-Carballeira and David Casanova and Fernando Ruiperez},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {44},
  pages = {30227-30238},
  doi = {10.1039/c7cp05120d},
  url = {https://doi.org/10.1039/c7cp05120d},
}

@article{10-1039-c7cp03570e,
  title = {The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers},
  author = {E. Formoso and J. M. Asua and J. M. Matxain and F. Ruiperez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2017},
  volume = {19},
  number = {28},
  pages = {18461-18470},
  doi = {10.1039/c7cp03570e},
  url = {https://doi.org/10.1039/c7cp03570e},
}

@article{10-1007-s00214-017-2061-7,
  title = {Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study},
  author = {D. Lopez-Carballeira and F. Ruiperez},
  journal = {Theoretical Chemistry Accounts},
  year = {2017},
  volume = {136},
  number = {3},
  doi = {10.1007/s00214-017-2061-7},
  url = {https://doi.org/10.1007/s00214-017-2061-7},
}

@article{10-1002-cphc-201700574,
  title = {H+ Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations},
  author = {S. J. Grabowski and F. Ruiperez},
  journal = {Chemphyschem},
  year = {2017},
  volume = {18},
  number = {17},
  pages = {2409-2417},
  doi = {10.1002/cphc.201700574},
  url = {https://doi.org/10.1002/cphc.201700574},
}

@article{10-1039-c7py00448f,
  title = {Aromatic diselenide crosslinkers to enhance the reprocessability and self-healing of polyurethane thermosets},
  author = {X. W. An and R. H. Aguirresarobe and L. Irusta and F. Ruiperez and J. M. Matxain and X. Q. Pan and N. Aramburu and D. Mecerreyes and H. Sardon and J. Zhu},
  journal = {Polymer Chemistry},
  year = {2017},
  volume = {8},
  number = {23},
  pages = {3641-3646},
  doi = {10.1039/c7py00448f},
  url = {https://doi.org/10.1039/c7py00448f},
}

@article{10-1039-c6tc02383e,
  title = {Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks},
  author = {A. R. Luzuriaga and J. M. Matxain and F. Ruiperez and R. Martin and J. M. Asua and G. Cabanero and I. Odriozola},
  journal = {Journal of Materials Chemistry C},
  year = {2016},
  volume = {4},
  number = {26},
  pages = {6220-6223},
  doi = {10.1039/c6tc02383e},
  url = {https://doi.org/10.1039/c6tc02383e},
}

@article{10-1021-acssuschemeng-6b02137,
  title = {Sustainable Poly(lonic Liquids) for CO2 Capture Based on Deep Eutectic Monomers},
  author = {M. Isik and S. Zulfiqar and F. Edhaim and F. Ruiperez and A. Rothenberger and D. Mecerreyes},
  journal = {Acs Sustainable Chemistry & Engineering},
  year = {2016},
  volume = {4},
  number = {12},
  pages = {7200-7208},
  doi = {10.1021/acssuschemeng.6b02137},
  url = {https://doi.org/10.1021/acssuschemeng.6b02137},
}

@article{10-1039-c6py00264a,
  title = {Room temperature synthesis of non-isocyanate polyurethanes (NIPUs) using highly reactive N-substituted 8-membered cyclic carbonates},
  author = {A. Yuen and A. Bossion and E. Gomez-Bengoa and F. Ruiperez and M. Isik and J. L. Hedrick and D. Mecerreyes and Y. Y. Yang and H. Sardon},
  journal = {Polymer Chemistry},
  year = {2016},
  volume = {7},
  number = {11},
  pages = {2105-2111},
  doi = {10.1039/c6py00264a},
  url = {https://doi.org/10.1039/c6py00264a},
}

@article{10-1063-1-4960440,
  title = {Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n=2, 4, and 6) using high-resolution photoelectron spectroscopy},
  author = {I. Leon and F. Ruiperez and J. M. Ugalde and L. S. Wang},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {145},
  number = {6},
  doi = {10.1063/1.4960440},
  url = {https://doi.org/10.1063/1.4960440},
}

@article{10-1002-marc-201600278,
  title = {On the Termination Mechanism in the Radical Polymerization of Acrylates},
  author = {N. Ballard and S. Hamzehlou and F. Ruiperez and J. M. Asua},
  journal = {Macromolecular Rapid Communications},
  year = {2016},
  volume = {37},
  number = {16},
  pages = {1364-1368},
  doi = {10.1002/marc.201600278},
  url = {https://doi.org/10.1002/marc.201600278},
}

@article{10-1039-c6ta01457g,
  title = {Nanoporous amide networks based on tetraphenyladamantane for selective CO2 capture},
  author = {S. Zulfiqar and D. Mantione and O. El Tall and M. I. Sarwar and F. Ruiperez and A. Rothenberger and D. Mecerreyes},
  journal = {Journal of Materials Chemistry A},
  year = {2016},
  volume = {4},
  number = {21},
  pages = {8190-8197},
  doi = {10.1039/c6ta01457g},
  url = {https://doi.org/10.1039/c6ta01457g},
}

@article{10-1002-marc-201600026,
  title = {Innovative Poly(Ionic Liquid)s by the Polymerization of Deep Eutectic Monomers},
  author = {M. Isik and F. Ruiperez and H. Sardon and A. Gonzalez and S. Zulfiqar and D. Mecerreyes},
  journal = {Macromolecular Rapid Communications},
  year = {2016},
  volume = {37},
  number = {14},
  pages = {1135-1142},
  doi = {10.1002/marc.201600026},
  url = {https://doi.org/10.1002/marc.201600026},
}

@article{10-1007-s00894-016-2950-z,
  title = {Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals},
  author = {D. Lopez-Carballeira and F. Ruiperez},
  journal = {Journal of Molecular Modeling},
  year = {2016},
  volume = {22},
  number = {4},
  doi = {10.1007/s00894-016-2950-z},
  url = {https://doi.org/10.1007/s00894-016-2950-z},
}

@article{10-1039-c6cp00046k,
  title = {Dihydrogen bond interactions as a result of H-2 cleavage at Cu, Ag and Au centres},
  author = {S. J. Grabowski and F. Ruiperez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {18},
  pages = {12810-12818},
  doi = {10.1039/c6cp00046k},
  url = {https://doi.org/10.1039/c6cp00046k},
}

@article{10-1039-c5cp06660c,
  title = {Design of new disulfide-based organic compounds for the improvement of self-healing materials},
  author = {J. M. Matxain and J. M. Asua and F. Ruiperez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {3},
  pages = {1758-1770},
  doi = {10.1039/c5cp06660c},
  url = {https://doi.org/10.1039/c5cp06660c},
}

@article{rn425,
  title = {Design of new disulfide-based compounds for the improvement of self-healing materials},
  author = {J. M. Matxain and J. Asua and F. Ruiperez},
  journal = {Abstracts of Papers of the American Chemical Society},
  year = {2016},
  volume = {251},
  number = {3},
  pages = {1758-1770},
  doi = {10.1039/c5cp06660c},
  url = {https://doi.org/10.1039/c5cp06660c},
}

@article{10-1002-chem-201501350,
  title = {The Electronic Structure of the Al3- Anion: Is it Aromatic?},
  author = {Jose M. Mercero and Eduard Matito and Fernando Ruiperez and Ivan Infante and Xabier Lopez and Jesus M. Ugalde},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2015},
  volume = {21},
  number = {27},
  pages = {9610-9614},
  doi = {10.1002/chem.201501350},
  url = {https://doi.org/10.1002/chem.201501350},
}

@article{10-1021-acs-jpca-5b01585,
  title = {Performance of PNOF6 for Hydrogen Abstraction Reactions},
  author = {X. Lopez and M. Piris and F. Ruiperez and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2015},
  volume = {119},
  number = {27},
  pages = {6981-6988},
  doi = {10.1021/acs.jpca.5b01585},
  url = {https://doi.org/10.1021/acs.jpca.5b01585},
}

@article{10-1002-pola-27473,
  title = {Experimental and Computational Studies of Ring-Opening Polymerization of Ethylene Brassylate Macrolactone and Copolymerization with epsilon-Caprolactone and TBD-Guanidine Organic Catalyst},
  author = {A. Pascual and H. Sardon and F. Ruiperez and R. Gracia and P. Sudam and A. Veloso and D. Mecerreyes},
  journal = {Journal of Polymer Science Part a-Polymer Chemistry},
  year = {2015},
  volume = {53},
  number = {4},
  pages = {552-561},
  doi = {10.1002/pola.27473},
  url = {https://doi.org/10.1002/pola.27473},
}

@article{10-1039-c5py00838g,
  title = {Determining the effect of side reactions on product distributions in RAFT polymerization by MALDI-TOF MS},
  author = {A. Veloso and W. Garcia and A. Agirre and N. Ballard and F. Ruiperez and J. C. Cal and J. M. Asua},
  journal = {Polymer Chemistry},
  year = {2015},
  volume = {6},
  number = {30},
  pages = {5437-5450},
  doi = {10.1039/c5py00838g},
  url = {https://doi.org/10.1039/c5py00838g},
}

@article{10-1021-mz500401u,
  title = {Organocatalyzed Synthesis of Aliphatic Polyesters from Ethylene Brassy late: A Cheap and Renewable Macrolactone},
  author = {A. Pascual and H. Sardon and A. Veloso and F. Ruiperez and D. Mecerreyes},
  journal = {Acs Macro Letters},
  year = {2014},
  volume = {3},
  number = {9},
  pages = {849-853},
  doi = {10.1021/mz500401u},
  url = {https://doi.org/10.1021/mz500401u},
}

@article{10-1021-ma4025637,
  title = {Experimental Evidence Shedding Light on the Origin of the Reduction of Branching of Acrylates in ATRP},
  author = {N. Ballard and M. Salsamendi and J. I. Santos and F. Ruiperez and J. R. Leiza and J. M. Asua},
  journal = {Macromolecules},
  year = {2014},
  volume = {47},
  number = {3},
  pages = {964-972},
  doi = {10.1021/ma4025637},
  url = {https://doi.org/10.1021/ma4025637},
}

@article{10-1080-00268976-2013-854933,
  title = {Assessment of the second-order perturbative corrections to PNOF5},
  author = {M. Piris and F. Ruiperez and J. M. Matxain},
  journal = {Molecular Physics},
  year = {2014},
  volume = {112},
  number = {5-6},
  pages = {1-8},
  doi = {10.1080/00268976.2013.854933},
  url = {https://doi.org/10.1080/00268976.2013.854933},
}

@article{10-5936-csbj-201403002,
  title = {Aluminium in Biological Environments: A Computational Approach},
  author = {J. I. Mujika and E. Rezabal and J. M. Mercero and F. Ruiperez and D. Costa and J. M. Ugalde and X. Lopez},
  journal = {Computational and Structural Biotechnology Journal},
  year = {2014},
  volume = {9},
  number = {15},
  doi = {10.5936/csbj.201403002},
  url = {https://doi.org/10.5936/csbj.201403002},
}

@article{10-1021-jp4033589,
  title = {Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)},
  author = {P. Gonzalez-Navarrete and M. Calatayud and J. Andres and F. Ruiperez and D. Roca-Sanjuan},
  journal = {Journal of Physical Chemistry A},
  year = {2013},
  volume = {117},
  number = {25},
  pages = {5354-5364},
  doi = {10.1021/jp4033589},
  url = {https://doi.org/10.1021/jp4033589},
}

@article{10-1039-c2cp43559d,
  title = {The natural orbital functional theory of the bonding in Cr-2, Mo-2 and W-2},
  author = {F. Ruiperez and M. Piris and J. M. Ugalde and J. M. Matxain},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {6},
  pages = {2055-2062},
  doi = {10.1039/c2cp43559d},
  url = {https://doi.org/10.1039/c2cp43559d},
}

@article{10-1002-chem-201300222,
  title = {Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S},
  author = {O. Lakuntza and J. M. Matxain and F. Ruiperez and J. M. Ugalde and P. B. Armentrout},
  journal = {Chemistry-a European Journal},
  year = {2013},
  volume = {19},
  number = {27},
  pages = {8832-8838},
  doi = {10.1002/chem.201300222},
  url = {https://doi.org/10.1002/chem.201300222},
}

@article{10-1039-c2cp43544f,
  title = {Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations},
  author = {E. Rezabal and F. Ruiperez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {4},
  pages = {1148-1153},
  doi = {10.1039/c2cp43544f},
  url = {https://doi.org/10.1039/c2cp43544f},
}

@article{10-1021-ic301657c,
  title = {Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU},
  author = {F. Ruiperez and G. Merino and J. M. Ugalde and I. Infante},
  journal = {Inorganic Chemistry},
  year = {2013},
  volume = {52},
  number = {6},
  pages = {2838-2843},
  doi = {10.1021/ic301657c},
  url = {https://doi.org/10.1021/ic301657c},
}

@article{10-1063-1-4801328,
  title = {Electronic spectroscopy and electronic structure of diatomic IrSi},
  author = {M. A. Garcia and C. Vietz and F. Ruiperez and M. D. Morse and I. Infante},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {138},
  number = {15},
  doi = {10.1063/1.4801328},
  url = {https://doi.org/10.1063/1.4801328},
}

@article{10-1007-s00894-012-1548-3,
  title = {Computational study of Be-2 using Piris natural orbital functionals},
  author = {J. M. Matxain and F. Ruiperez and M. Piris},
  journal = {Journal of Molecular Modeling},
  year = {2013},
  volume = {19},
  number = {5},
  pages = {1967-1972},
  doi = {10.1007/s00894-012-1548-3},
  url = {https://doi.org/10.1007/s00894-012-1548-3},
}

@article{10-1063-1-4802585,
  title = {Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective},
  author = {J. M. Matxain and F. Ruiperez and I. Infante and X. Lopez and J. M. Ugalde and G. Merino and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {138},
  number = {15},
  doi = {10.1063/1.4802585},
  url = {https://doi.org/10.1063/1.4802585},
}

@article{10-1016-j-jinorgbio-2012-09-008,
  title = {Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)},
  author = {F. Ruiperez and J. J. Mujika and J. M. Ugalde and C. Exley and X. Lopez},
  journal = {Journal of Inorganic Biochemistry},
  year = {2012},
  volume = {117},
  pages = {118-123},
  doi = {10.1016/j.jinorgbio.2012.09.008},
  url = {https://doi.org/10.1016/j.jinorgbio.2012.09.008},
}

@article{10-1021-ct300414t,
  title = {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},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and E. Matito and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2012},
  volume = {8},
  number = {8},
  pages = {2646-2652},
  doi = {10.1021/ct300414t},
  url = {https://doi.org/10.1021/ct300414t},
}

@article{10-1039-c2cp40898h,
  title = {An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools},
  author = {K. R. Geethalakshmi and F. Ruiperez and S. Knecht and J. M. Ugalde and M. D. Morse and I. Infante},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {24},
  pages = {8732-8741},
  doi = {10.1039/c2cp40898h},
  url = {https://doi.org/10.1039/c2cp40898h},
}

@article{10-1039-c2cp23502a,
  title = {A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare Ni(H)(OH) (+)},
  author = {O. Lakuntza and J. M. Matxain and F. Ruiperez and M. Besora and F. Maseras and J. M. Ugalde and M. Schlangen and H. Schwarz},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {26},
  pages = {9306-9310},
  doi = {10.1039/c2cp23502a},
  url = {https://doi.org/10.1039/c2cp23502a},
}

@article{10-1021-jp203290b,
  title = {Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion},
  author = {J. I. Mujika and F. Ruiperez and I. Infante and J. M. Ugalde and C. Exley and X. Lopez},
  journal = {Journal of Physical Chemistry A},
  year = {2011},
  volume = {115},
  number = {24},
  pages = {6717-6723},
  doi = {10.1021/jp203290b},
  url = {https://doi.org/10.1021/jp203290b},
}

@article{10-1002-cphc-201100190,
  title = {Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study},
  author = {X. Lopez and M. Piris and J. M. Matxain and F. Ruiperez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {9},
  pages = {1673-1676},
  doi = {10.1002/cphc.201100190},
  url = {https://doi.org/10.1002/cphc.201100190},
}

@article{10-1002-ejic-201100561,
  title = {Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2},
  author = {L. Andrews and X. F. Wang and B. Y. Liang and F. Ruiperez and I. Infante and A. D. Raw and J. A. Ibers},
  journal = {European Journal of Inorganic Chemistry},
  year = {2011},
  volume = {(28)},
  number = {28},
  pages = {4457-4463},
  doi = {10.1002/ejic.201100561},
  url = {https://doi.org/10.1002/ejic.201100561},
}

@article{10-1039-c1cp21696a,
  title = {Homolytic molecular dissociation in natural orbital functional theory},
  author = {J. M. Matxain and M. Piris and F. Ruiperez and X. Lopez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2011},
  volume = {13},
  number = {45},
  pages = {20129-20135},
  doi = {10.1039/c1cp21696a},
  url = {https://doi.org/10.1039/c1cp21696a},
}

@article{10-1021-ic200061h,
  title = {Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study},
  author = {F. Ruiperez and J. M. Ugalde and I. Infante},
  journal = {Inorganic Chemistry},
  year = {2011},
  volume = {50},
  number = {19},
  pages = {9219-9229},
  doi = {10.1021/ic200061h},
  url = {https://doi.org/10.1021/ic200061h},
}

@article{10-1002-cphc-201100136,
  title = {Diradicals and Diradicaloids in Natural Orbital Functional Theory},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {6},
  pages = {1061-1065},
  doi = {10.1002/cphc.201100136},
  url = {https://doi.org/10.1002/cphc.201100136},
}

@article{10-1021-ct200048z,
  title = {Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr-2 Potential Energy Surface},
  author = {F. Ruiperez and F. Aquilante and J. M. Ugalde and I. Infante},
  journal = {Journal of Chemical Theory and Computation},
  year = {2011},
  volume = {7},
  number = {6},
  pages = {1640-1646},
  doi = {10.1021/ct200048z},
  url = {https://doi.org/10.1021/ct200048z},
}

@article{10-1063-1-3582792,
  title = {A natural orbital functional for multiconfigurational states},
  author = {M. Piris and X. Lopez and F. Ruiperez and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2011},
  volume = {134},
  number = {16},
  doi = {10.1063/1.3582792},
  url = {https://doi.org/10.1063/1.3582792},
}