Full Prof. Jon M. Matxain

@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{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{10-1039-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{10-1021-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{10-1002-pol-20240112,
  title = {Zwitterionic ring expansion polymerization of tert ‐butyl glycidyl ether with B(C 6 F 5 ) 3 towards the generation of cyclic chains},
  author = {Carlo Andrea Pagnacco and Xuban Gastearena and Estibaliz González de San Román and Jon M. Matxain and Fabienne Barroso‐Bujans},
  journal = {Journal of Polymer Science},
  year = {2024},
  volume = {62},
  number = {12},
  pages = {2704--2715},
  doi = {10.1002/pol.20240112},
  url = {https://doi.org/10.1002/pol.20240112},
}

@article{10-1039-d4cp00304g,
  title = {Reverse intersystem crossing mechanisms in doped triangulenes},
  author = {Asier E. Izu and Jon M. Matxain and David Casanova},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {15},
  pages = {11459--11468},
  doi = {10.1039/d4cp00304g},
  url = {https://doi.org/10.1039/d4cp00304g},
}

@article{10-1016-j-ijsolstr-2024-113014,
  title = {Prediction of long-term creep modulus of thermoplastics using brief tests and interpretable machine learning},
  author = {Héctor Lobato and Carlos Cernuda and Kepa Zulueta and Aitor Arriaga and Jon M. Matxain and Aizeti Burgoa},
  journal = {International Journal of Solids and Structures},
  year = {2024},
  volume = {304},
  doi = {10.1016/j.ijsolstr.2024.113014},
  url = {https://doi.org/10.1016/j.ijsolstr.2024.113014},
}

@article{10-1016-j-mtchem-2024-101993,
  title = {Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water},
  author = {Eric Gómez Urreizti and Xuban Gastearena and Anabel Lam and Estibaliz González de San Román and José I. Miranda and Jon M. Matxain and Fabienne Barroso-Bujans},
  journal = {Materials Today Chemistry},
  year = {2024},
  volume = {37},
  doi = {10.1016/j.mtchem.2024.101993},
  url = {https://doi.org/10.1016/j.mtchem.2024.101993},
}

@article{10-1002-cctc-202300962,
  title = {Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals},
  author = {Jon M. Matxain and Miguel A. Huertos},
  journal = {ChemCatChem},
  year = {2023},
  volume = {15},
  number = {24},
  doi = {10.1002/cctc.202300962},
  url = {https://doi.org/10.1002/cctc.202300962},
}

@article{10-1021-acs-inorgchem-3c00601,
  title = {Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies},
  author = {David Dalmau and Olga Crespo and Jon M. Matxain and Esteban P. Urriolabeitia},
  journal = {Inorg. Chem.},
  year = {2023},
  volume = {62},
  number = {25},
  pages = {9792--9806},
  doi = {10.1021/acs.inorgchem.3c00601},
  url = {https://doi.org/10.1021/acs.inorgchem.3c00601},
}

@article{10-1002-qua-27043,
  title = {Few electron systems confined in Gaussian potential wells and connection to Hooke atoms},
  author = {X. Telleria-Allika and J. M. Mercero and J. M. Ugalde and X. Lopez and J. M. Matxain},
  journal = {International Journal of Quantum Chemistry},
  year = {2023},
  volume = {123},
  number = {5},
  doi = {10.1002/qua.27043},
  url = {https://doi.org/10.1002/qua.27043},
}

@article{10-1021-acs-organomet-3c00324,
  title = {Air-Stable 14-Electron Rhodium(III) Complexes Bearing Si,N Ligands as Catalysts in Hydrolysis of Silanes},
  author = {Unai Prieto-Pascual and Iñigo V. Alli and Itxaso Bustos and Iñigo J. Vitorica-Yrezabal and Jon M. Matxain and Zoraida Freixa and Miguel A. Huertos},
  journal = {Organometallics},
  year = {2023},
  volume = {42},
  number = {20},
  pages = {2991--2998},
  doi = {10.1021/acs.organomet.3c00324},
  url = {https://doi.org/10.1021/acs.organomet.3c00324},
}

@article{10-1063-5-0112413,
  title = {The Wigner localization of interacting electrons in a one-dimensional harmonic potential},
  author = {X. Telleria-Allika and M. E. Azor and G. Francois and G. L. Bendazzoli and J. M. Matxain and X. Lopez and S. Evangelisti and J. A. Berger},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {157},
  number = {17},
  doi = {10.1063/5.0112413},
  url = {https://doi.org/10.1063/5.0112413},
}

@article{10-1002-adsc-202200234,
  title = {Ru-Catalyzed C-H Hydroxylation of Tyrosine-Containing Di- and Tripeptides toward the Assembly of L-DOPA Derivatives},
  author = {P. Andrade-Sampedro and J. M. Matxain and A. Correa},
  journal = {Advanced Synthesis & Catalysis},
  year = {2022},
  volume = {364},
  number = {12},
  pages = {2072-2079},
  doi = {10.1002/adsc.202200234},
  url = {https://doi.org/10.1002/adsc.202200234},
}

@article{10-1021-acs-jpclett-1c04242,
  title = {Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis},
  author = {A. Rogolino and N. Claes and J. Cizaurre and A. Marauri and A. Jumbo-Nogales and Z. Lawera and J. Kruse and M. Sanroman-Iglesias and I. Zarketa and U. Calvo and E. Jimenez-Izal and Y. P. Rakovich and S. Bals and J. M. Matxain and M. Grzelczak},
  journal = {Journal of Physical Chemistry Letters},
  year = {2022},
  volume = {13},
  number = {10},
  pages = {2264-2272},
  doi = {10.1021/acs.jpclett.1c04242},
  url = {https://doi.org/10.1021/acs.jpclett.1c04242},
}

@article{10-1002-anie-202204558,
  title = {Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes},
  author = {N. Almenara and M. A. Garralda and X. Lopez and J. M. Matxain and Z. Freixa and M. A. Huertos},
  journal = {Angewandte Chemie-International Edition},
  year = {2022},
  volume = {61},
  number = {36},
  doi = {10.1002/anie.202204558},
  url = {https://doi.org/10.1002/anie.202204558},
}

@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{10-1063-5-0088784,
  title = {Building machine learning assisted phase diagrams: Three chemically relevant examples},
  author = {X. Telleria-Allika and J. M. Mercero and X. Lopez and J. M. Matxain},
  journal = {Aip Advances},
  year = {2022},
  volume = {12},
  number = {7},
  doi = {10.1063/5.0088784},
  url = {https://doi.org/10.1063/5.0088784},
}

@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{10-1021-acsomega-1c02016,
  title = {Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures},
  author = {E. Jimenez-Izal and I. O. Luzuriaga and E. Ramos-Cordoba and J. M. Matxain},
  journal = {Acs Omega},
  year = {2021},
  volume = {6},
  number = {25},
  pages = {16612-16622},
  doi = {10.1021/acsomega.1c02016},
  url = {https://doi.org/10.1021/acsomega.1c02016},
}

@article{rn410,
  title = {Pd-Catalyzed C(sp(2))-H Alkoxycarbonylation of Phenethyl- and Benzylamines with Chloroformates as CO Surrogates},
  author = {P. Andrade-Sampedro and J. M. Matxain and A. Correa},
  journal = {Chemistry-a European Journal},
  year = {2021},
  volume = {27},
  number = {18},
  pages = {5782-5789},
  doi = {10.1002/chem.202005338},
  url = {https://doi.org/10.1002/chem.202005338},
}

@article{10-1103-physreve-104-024604,
  title = {Computational approach to (ZnS)i nanoclusters in ionic liquids},
  author = {J. Zubeltzu and J. M. Matxain and E. Rezabal},
  journal = {Physical Review E},
  year = {2021},
  volume = {104},
  number = {2},
  doi = {10.1103/PhysRevE.104.024604},
  url = {https://doi.org/10.1103/PhysRevE.104.024604},
}

@article{10-1039-d0cp02344b,
  title = {The role of CT excitations in PDI aggregates},
  author = {Maria Zubiria-Ulacia and Jon M. Matxain and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2020},
  volume = {22},
  number = {28},
  pages = {15908-15918},
  doi = {10.1039/d0cp02344b},
  url = {https://doi.org/10.1039/d0cp02344b},
}

@article{10-1021-acs-organomet-0c00032,
  title = {Proton-responsive Ruthenium(II) Catalysts for the Solvolysis of Ammonia-Borane},
  author = {V. San Nacianceno and M. A. Garralda and J. M. Matxain and Z. Freixa},
  journal = {Organometallics},
  year = {2020},
  volume = {39},
  number = {8},
  pages = {1238-1248},
  doi = {10.1021/acs.organomet.0c00032},
  url = {https://doi.org/10.1021/acs.organomet.0c00032},
}

@article{10-1021-acs-joc-0c01816,
  title = {On the Mechanism of Cross-Dehydrogenative Couplings between N-aryl Glycinates and Indoles: A Computational Study},
  author = {P. Andrade-Sampedro and A. Correa and J. M. Matxain},
  journal = {Journal of Organic Chemistry},
  year = {2020},
  volume = {85},
  number = {20},
  pages = {13133-13140},
  doi = {10.1021/acs.joc.0c01816},
  url = {https://doi.org/10.1021/acs.joc.0c01816},
}

@article{10-1021-jacs-0c04537,
  title = {Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks},
  author = {E. San Sebastian and J. Cepeda and U. Huizi-Rayo and A. Terenzi and D. Finkelstein-Shapiro and D. Padro and J. I. Santos and J. M. Matxain and J. M. Ugalde and V. Mujica},
  journal = {Journal of the American Chemical Society},
  year = {2020},
  volume = {142},
  number = {42},
  pages = {17989-17996},
  doi = {10.1021/jacs.0c04537},
  url = {https://doi.org/10.1021/jacs.0c04537},
}

@article{10-1021-acsnano-9b00946,
  title = {Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"},
  author = {J. I. Santos and I. Rivilla and F. P. Cossio and F. J. Garcia-Garcia and J. M. Matxain and M. Grzeliczak and S. K. S. Mazinani and J. M. Ugalde and V. Mujica},
  journal = {Acs Nano},
  year = {2019},
  volume = {13},
  number = {6},
  pages = {6133-6136},
  doi = {10.1021/acsnano.9b00946},
  url = {https://doi.org/10.1021/acsnano.9b00946},
}

@article{10-1021-acs-macromol-9b01050,
  title = {MALDI-ToF MS Study of Macrocyclic Polyethers Generated by Electrophilic Zwitterionic Ring Expansion Polymerization of Monosubstituted Epoxides with B(C6F5)(3)},
  author = {F. M. Haque and C. M. Schexnayder and J. M. Matxain and F. Barroso-Bujans and S. M. Grayson},
  journal = {Macromolecules},
  year = {2019},
  volume = {52},
  number = {17},
  pages = {6369-6381},
  doi = {10.1021/acs.macromol.9b01050},
  url = {https://doi.org/10.1021/acs.macromol.9b01050},
}

@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{10-1002-cptc-201900128,
  title = {Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes},
  author = {Jon M. Matxain and Jesus M. Ugalde and Vladimiro Mujica and Sarah I Allec and Bryan M. Wong and David Casanova and J. M. Matxain and J. M. Ugalde and V. Mujica and S. I. Allec and B. M. Wong and D. Casanova},
  journal = {CHEMPHOTOCHEM},
  year = {2019},
  volume = {3(9},
  number = {9, SI},
  pages = {SI), 770-777},
  doi = {10.1002/cptc.201900128},
  url = {https://doi.org/10.1002/cptc.201900128},
}

@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{10-1021-acs-jpcb-7b12450,
  title = {Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical},
  author = {J. Uranga and J. I. Mujika and R. Grande-Aztatzi and J. M. Matxain},
  journal = {Journal of Physical Chemistry B},
  year = {2018},
  volume = {122},
  number = {19},
  pages = {4956-4971},
  doi = {10.1021/acs.jpcb.7b12450},
  url = {https://doi.org/10.1021/acs.jpcb.7b12450},
}

@article{10-1021-acsnano-8b06467,
  title = {Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance},
  author = {J. I. Santos and I. Rivilla and F. P. Cossio and J. M. Matxain and M. Grzelczak and S. K. S. Mazinani and J. M. Ugalde and V. Mujica},
  journal = {Acs Nano},
  year = {2018},
  volume = {12},
  number = {11},
  pages = {11426-11433},
  doi = {10.1021/acsnano.8b06467},
  url = {https://doi.org/10.1021/acsnano.8b06467},
}

@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{10-1039-c7cp03319b,
  title = {Photosensitization mechanism of Cu(II) porphyrinst},
  author = {Jon Uranga and Jon M. Matxain and Xabier Lopez and Jesus M. Ugalde and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {31},
  pages = {20533-20540},
  doi = {10.1039/c7cp03319b},
  url = {https://doi.org/10.1039/c7cp03319b},
}

@article{10-1002-anie-201708740,
  title = {Breaking Bonds and Forming Nanographene Diradicals with Pressure},
  author = {Maude Desroches and Paula Mayorga Burrezo and Joel Boismenu-Lavoie and Miriam Pena Alvarez and Carlos J. Gomes-Garcia and Jon M. Matxain and David Casanova and Jean-Francois Morin and Juan Casado and M. Desroches and P. M. Burrezo and J. Boismenu-Lavoie and M. P. Alvarez and C. J. Gomes-Garcia and J. M. Matxain and D. Casanova and J. F. Morin and J. Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2017},
  volume = {56},
  number = {51},
  pages = {16212-16217},
  doi = {10.1002/anie.201708740},
  url = {https://doi.org/10.1002/anie.201708740},
}

@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{10-1063-1-4943129,
  title = {Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters},
  author = {R. Grande-Aztatzi and E. Formoso and J. M. Mercero and J. M. Matxain and S. J. Grabowski and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {144},
  number = {11},
  doi = {10.1063/1.4943129},
  url = {https://doi.org/10.1063/1.4943129},
}

@article{10-1021-acs-jpcc-6b03210,
  title = {Plasmonic Resonances in the Al13- Cluster: Quantification and Origin of Exciton Collectivity},
  author = {David Casanova and Jon M. Matxain and Jesus M. Ugalde},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2016},
  volume = {120},
  number = {23},
  pages = {12742-12750},
  doi = {10.1021/acs.jpcc.6b03210},
  url = {https://doi.org/10.1021/acs.jpcc.6b03210},
}

@book{rn39,
  title = {Nanocluster-Assembled materials},
  author = {E. Jimenez-Izal and J. M. Ugalde and J. M. Matxain},
  journal = {Series in Material Science and Engineering},
  year = {2016},
  volume = {18},
  pages = {113-148},
  doi = {10.1201/b19528-6},
  url = {https://doi.org/10.1201/b19528-6},
}

@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{10-1039-c6cp06529e,
  title = {A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids},
  author = {J. Uranga and O. Lakuntza and E. Ramos-Cordoba and J. M. Matxain and J. I. Mujika},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {45},
  pages = {30972-30981},
  doi = {10.1039/c6cp06529e},
  url = {https://doi.org/10.1039/c6cp06529e},
}

@article{10-1021-acs-jpcb-5b09825,
  title = {center dot OH Oxidation Toward S- and OH-Containing Amino Acids},
  author = {J. Uranga and J. I. Mujika and J. M. Matxain},
  journal = {Journal of Physical Chemistry B},
  year = {2015},
  volume = {119},
  number = {50},
  pages = {15430-15442},
  doi = {10.1021/acs.jpcb.5b09825},
  url = {https://doi.org/10.1021/acs.jpcb.5b09825},
}

@inbook{piris-2014-one-electron-picture-pnof5-chapter,
  title = {The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  booktitle = {Highlights in Theoretical Chemistry},
  publisher = {Springer},
  year = {2014},
  volume = {5},
  pages = {5-15},
  url = {http://www.springer.com/la/book/9783642412714},
}

@article{10-1021-jp501496b,
  title = {Doped Aluminum Cluster Anions: Size Matters},
  author = {E. Jimenez-Izal and D. Moreno and J. M. Mercero and J. M. Matxain and M. Audiffred and G. Merino and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2014},
  volume = {118},
  number = {24},
  pages = {4309-4314},
  doi = {10.1021/jp501496b},
  url = {https://doi.org/10.1021/jp501496b},
}

@article{10-1007-s00894-014-2227-3,
  title = {CdS nanoclusters doped with divalent atoms},
  author = {E. Jimenez-Izal and J. M. Azpiroz and R. Gupta and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Molecular Modeling},
  year = {2014},
  volume = {20},
  number = {6},
  doi = {10.1007/s00894-014-2227-3},
  url = {https://doi.org/10.1007/s00894-014-2227-3},
}

@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{10-1007-s00894-012-1465-5,
  title = {Theoretical study of the pH-dependent antioxidant properties of vitamin C},
  author = {J. I. Mujika and J. M. Matxain},
  journal = {Journal of Molecular Modeling},
  year = {2013},
  volume = {19},
  number = {5},
  pages = {1945-1952},
  doi = {10.1007/s00894-012-1465-5},
  url = {https://doi.org/10.1007/s00894-012-1465-5},
}

@article{10-1007-s00214-012-1298-4,
  title = {The one-electron picture in the Piris natural orbital functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Theoretical Chemistry Accounts},
  year = {2013},
  volume = {132},
  number = {2},
  doi = {10.1007/s00214-012-1298-4},
  url = {https://doi.org/10.1007/s00214-012-1298-4},
}

@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{10-1063-1-4844075,
  title = {The intrapair electron correlation in natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {139},
  number = {23},
  doi = {10.1063/1.4844075},
  url = {https://doi.org/10.1063/1.4844075},
}

@article{10-3390-computation1030031,
  title = {Second-Row Transition- Metal Doping of (ZniSi)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Computation},
  year = {2013},
  volume = {1},
  number = {3},
  pages = {31-45},
  doi = {10.3390/computation1030031},
  url = {https://doi.org/10.3390/computation1030031},
}

@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{10-1002-chem-201203862,
  title = {Computational Study on the Attack of (OH)-O-center dot Radicals on Aromatic Amino Acids},
  author = {J. I. Mujika and J. Uranga and J. M. Matxain},
  journal = {Chemistry-a European Journal},
  year = {2013},
  volume = {19},
  number = {21},
  pages = {6862-6873},
  doi = {10.1002/chem.201203862},
  url = {https://doi.org/10.1002/chem.201203862},
}

@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{10-1039-c3cp51687c,
  title = {A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster},
  author = {J. M. Azpiroz and J. M. Matxain and I. Infante and X. Lopez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {26},
  pages = {10996-11005},
  doi = {10.1039/c3cp51687c},
  url = {https://doi.org/10.1039/c3cp51687c},
}

@article{10-1002-cphc-201200205,
  title = {The Nature of Chemical Bonds from PNOF5 Calculations},
  author = {J. M. Matxain and M. Piris and J. Uranga and X. Lopez and G. Merino and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2012},
  volume = {13},
  number = {9},
  pages = {2297-2303},
  doi = {10.1002/cphc.201200205},
  url = {https://doi.org/10.1002/cphc.201200205},
}

@article{10-1063-1-4709769,
  title = {The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2012},
  volume = {136},
  number = {17},
  doi = {10.1063/1.4709769},
  url = {https://doi.org/10.1063/1.4709769},
}

@article{10-1016-j-cplett-2012-02-041,
  title = {sp(3) Hybrid orbitals and ionization energies of methane from PNOF5},
  author = {J. M. Matxain and M. Piris and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {531},
  pages = {272-274},
  doi = {10.1016/j.cplett.2012.02.041},
  url = {https://doi.org/10.1016/j.cplett.2012.02.041},
}

@article{10-1039-c2cp41273j,
  title = {Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {27},
  pages = {9676-9682},
  doi = {10.1039/c2cp41273j},
  url = {https://doi.org/10.1039/c2cp41273j},
}

@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-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-jp108640w,
  title = {Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2011},
  volume = {115},
  number = {16},
  pages = {7829-7835},
  doi = {10.1021/jp108640w},
  url = {https://doi.org/10.1021/jp108640w},
}

@article{10-1063-1-3537797,
  title = {Quantum chemical assessment of the binding energy of CuO+},
  author = {E. Rezabal and J. Gauss and J. M. Matxain and R. Berger and M. Diefenbach and M. C. Holthausen},
  journal = {Journal of Chemical Physics},
  year = {2011},
  volume = {134},
  number = {6},
  doi = {10.1063/1.3537797},
  url = {https://doi.org/10.1063/1.3537797},
}

@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{10-1039-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{10-1002-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{10-1063-1-3582792,
  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},
}

@article{10-1021-jp909357c,
  title = {Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2010},
  volume = {114},
  number = {6},
  pages = {2476-2483},
  doi = {10.1021/jp909357c},
  url = {https://doi.org/10.1021/jp909357c},
}

@article{10-1063-1-3372793,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008)},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {13},
  doi = {10.1063/1.3372793},
  url = {https://doi.org/10.1063/1.3372793},
}

@article{10-1002-cphc-200901020,
  title = {Quantum Chemical Study of the Reaction between Ni+ and H2S},
  author = {O. Lakuntza and J. M. Matxain and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2010},
  volume = {11},
  number = {14},
  pages = {3172-3178},
  doi = {10.1002/cphc.200901020},
  url = {https://doi.org/10.1002/cphc.200901020},
}

@article{10-1039-c003379k,
  title = {Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study},
  author = {X. Lopez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2010},
  volume = {12},
  number = {40},
  pages = {12931-12934},
  doi = {10.1039/c003379k},
  url = {https://doi.org/10.1039/c003379k},
}

@article{10-1021-jp909004y,
  title = {Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease A-CpA and Transition State-like Complexes},
  author = {E. Formoso and J. M. Matxain and X. Lopez and D. M. York},
  journal = {Journal of Physical Chemistry B},
  year = {2010},
  volume = {114},
  number = {21},
  pages = {7371-7382},
  doi = {10.1021/jp909004y},
  url = {https://doi.org/10.1021/jp909004y},
}

@article{10-1016-j-cplett-2010-09-004,
  title = {Complete basis set limit extrapolation calculations with PNOF3},
  author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2010},
  volume = {499},
  number = {1-3},
  pages = {164-167},
  doi = {10.1016/j.cplett.2010.09.004},
  url = {https://doi.org/10.1016/j.cplett.2010.09.004},
}

@article{10-1063-1-3298694,
  title = {Communications: Accurate description of atoms and molecules by natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {3},
  doi = {10.1063/1.3298694},
  url = {https://doi.org/10.1063/1.3298694},
}

@article{10-1063-1-3481578,
  title = {Communication: The role of the positivity N-representability conditions in natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {133},
  number = {11},
  doi = {10.1063/1.3481578},
  url = {https://doi.org/10.1063/1.3481578},
}

@article{10-1002-chem-200802472,
  title = {Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters},
  author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugaide},
  journal = {Chemistry-a European Journal},
  year = {2009},
  volume = {15},
  number = {20},
  pages = {5138-5144},
  doi = {10.1002/chem.200802472},
  url = {https://doi.org/10.1002/chem.200802472},
}

@article{10-1063-1-3180958,
  title = {Spin conserving natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2009},
  volume = {131},
  number = {2},
  doi = {10.1063/1.3180958},
  url = {https://doi.org/10.1063/1.3180958},
}

@article{10-1021-ja8095043,
  title = {Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand},
  author = {J. M. Mercero and M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2009},
  volume = {131},
  number = {20},
  pages = {6949-+},
  doi = {10.1021/ja8095043},
  url = {https://doi.org/10.1021/ja8095043},
}

@article{10-1021-jp903023c,
  title = {Evidence of High center dot OH Radical Quenching Efficiency by Vitamin B-6},
  author = {J. M. Matxain and D. Padro and M. Ristila and A. Strid and L. A. Eriksson},
  journal = {Journal of Physical Chemistry B},
  year = {2009},
  volume = {113},
  number = {29},
  pages = {9629-9632},
  doi = {10.1021/jp903023c},
  url = {https://doi.org/10.1021/jp903023c},
}

@article{10-1063-1-2920480,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {19},
  doi = {10.1063/1.2920480},
  url = {https://doi.org/10.1063/1.2920480},
}

@article{10-1063-1-2950094,
  title = {Piris natural orbital functional study of the dissociation of the radical helium dimer},
  author = {M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {129},
  number = {1},
  doi = {10.1063/1.2950094},
  url = {https://doi.org/10.1063/1.2950094},
}

@article{10-1002-chem-200800376,
  title = {Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters},
  author = {J. M. Matxain and E. Formoso and J. M. Mercero and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2008},
  volume = {14},
  number = {28},
  pages = {8547-8554},
  doi = {10.1002/chem.200800376},
  url = {https://doi.org/10.1002/chem.200800376},
}

@article{10-1021-jp073773j,
  title = {New solids based on B12N12 fullerenes},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2007},
  volume = {111},
  number = {36},
  pages = {13354-13360},
  doi = {10.1021/jp073773j},
  url = {https://doi.org/10.1021/jp073773j},
}

@article{10-1021-jp071065s,
  title = {Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on Mn2+},
  author = {E. S. Sebastian and J. M. Matxain and L. A. Eriksson and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},
  journal = {Journal of Physical Chemistry B},
  year = {2007},
  volume = {111},
  number = {30},
  pages = {9099-9103},
  doi = {10.1021/jp071065s},
  url = {https://doi.org/10.1021/jp071065s},
}

@article{10-1002-cphc-200700428,
  title = {Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?},
  author = {J. M. Matxain and M. Piris and E. Formoso and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2096-2099},
  doi = {10.1002/cphc.200700428},
  url = {https://doi.org/10.1002/cphc.200700428},
}

@article{10-1021-jp0668697,
  title = {Endohedral (X@ZniSi)(i=)(0,+/-)(4-16) nanoclusters},
  author = {J. M. Matxain and L. A. Eriksson and E. Formoso and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2007},
  volume = {111},
  number = {9},
  pages = {3560-3565},
  doi = {10.1021/jp0668697},
  url = {https://doi.org/10.1021/jp0668697},
}

@article{10-1002-chem-200600106,
  title = {Sandwich complexes based on the "All-Metal" Al-4(2-) aromatic ring},
  author = {J. M. Mercero and E. Formoso and J. M. Matxain and L. A. Eriksson and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2006},
  volume = {12},
  number = {17},
  pages = {4495-4502},
  doi = {10.1002/chem.200600106},
  url = {https://doi.org/10.1002/chem.200600106},
}

@article{10-1002-chem-200600052,
  title = {Resonance structures of the amide bond: The advantages of planarity},
  author = {J. I. Mujika and J. M. Matxain and L. A. Eriksson and X. Lopez},
  journal = {Chemistry-a European Journal},
  year = {2006},
  volume = {12},
  number = {27},
  pages = {7215-7224},
  doi = {10.1002/chem.200600052},
  url = {https://doi.org/10.1002/chem.200600052},
}

@article{10-1088-0957-4484-17-16-018,
  title = {Electronic excitation energies of ZniSi nanoparticles},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and J. M. Ugalde and E. Spano and S. Hamad and C. R. A. Catlow},
  journal = {Nanotechnology},
  year = {2006},
  volume = {17},
  number = {16},
  pages = {4100-4105},
  doi = {10.1088/0957-4484/17/16/018},
  url = {https://doi.org/10.1088/0957-4484/17/16/018},
}

@article{10-1016-j-ijms-2004-09-018,
  title = {Theoretical methods that help understanding the structure and reactivity of gas phase ions},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and D. M. York and A. Largo and L. A. Eriksson and J. M. Ugalde},
  journal = {International Journal of Mass Spectrometry},
  year = {2005},
  volume = {240},
  number = {1},
  pages = {37-99},
  doi = {10.1016/j.ijms.2004.09.018},
  url = {https://doi.org/10.1016/j.ijms.2004.09.018},
}

@article{10-1021-jp0465940,
  title = {Structure and properties of ZnS nanoclusters},
  author = {S. Hamad and C. R. A. Catlow and E. Spano and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Physical Chemistry B},
  year = {2005},
  volume = {109},
  number = {7},
  pages = {2703-2709},
  doi = {10.1021/jp0465940},
  url = {https://doi.org/10.1021/jp0465940},
}

@article{10-1002-qua-20075,
  title = {The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment},
  author = {J. M. Mercero and J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2004},
  volume = {98},
  number = {4},
  pages = {409-424},
  doi = {10.1002/qua.20075},
  url = {https://doi.org/10.1002/qua.20075},
}

@article{10-1002-anie-200460498,
  title = {Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring},
  author = {J. M. Mercero and J. M. Matxain and J. M. Ugalde},
  journal = {Angewandte Chemie-International Edition},
  year = {2004},
  volume = {43},
  number = {41},
  pages = {5485-5488},
  doi = {10.1002/anie.200460498},
  url = {https://doi.org/10.1002/anie.200460498},
}

@article{10-1080-00268970412331292768,
  title = {Discordant results on the FeO++H-2 reaction reconciled by quantum Monte Carlo theory},
  author = {J. M. Matxain and J. M. Mercero and A. Irigoras and J. M. Ugalde},
  journal = {Molecular Physics},
  year = {2004},
  volume = {102},
  number = {23-24},
  pages = {2635-2637},
  doi = {10.1080/00268970412331292768},
  url = {https://doi.org/10.1080/00268970412331292768},
}

@article{10-1021-jp037195s,
  title = {Clusters of II-VI materials: CdiXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2004},
  volume = {108},
  number = {47},
  pages = {10502-10508},
  doi = {10.1021/jp037195s},
  url = {https://doi.org/10.1021/jp037195s},
}

@article{10-1021-jp036296n,
  title = {Stability and arornaticity of BiNi rings and fullerenes},
  author = {J. M. Matxain and J. M. Ugalde and M. D. Towler and R. J. Needs},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {46},
  pages = {10004-10010},
  doi = {10.1021/jp036296n},
  url = {https://doi.org/10.1021/jp036296n},
}

@article{10-1016-j-chemphys-2003-08-031,
  title = {Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes},
  author = {J. M. Mercero and J. I. Mujika and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics},
  year = {2003},
  volume = {295},
  number = {2},
  pages = {175-184},
  doi = {10.1016/j.chemphys.2003.08.031},
  url = {https://doi.org/10.1016/j.chemphys.2003.08.031},
}

@article{10-1016-s0009-2614-03-00365-8,
  title = {Electronic metastable bound states of Mn-2(2+) and Co-2(2+)},
  author = {R. P. Diez and J. A. Alonso and J. M. Matxain and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2003},
  volume = {372},
  number = {1-2},
  pages = {82-89},
  doi = {10.1016/s0009-2614(03)00365-8},
  url = {https://doi.org/10.1016/s0009-2614(03)00365-8},
}

@article{10-1021-ja0264504,
  title = {Electronic excitation energies of ZniOi clusters},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2003},
  volume = {125},
  number = {31},
  pages = {9494-9499},
  doi = {10.1021/ja0264504},
  url = {https://doi.org/10.1021/ja0264504},
}

@article{10-1021-jp035226d,
  title = {Clusters of group II-VI materials: CdiOi (i <= 15)},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {46},
  pages = {9918-9923},
  doi = {10.1021/jp035226d},
  url = {https://doi.org/10.1021/jp035226d},
}

@article{10-1002-qua-952,
  title = {Aluminum (III) interactions with the side chains of aromatic aminoacids},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2002},
  volume = {90},
  number = {2},
  pages = {859-881},
  doi = {10.1002/qua.952},
  url = {https://doi.org/10.1002/qua.952},
}

@article{10-1103-physreva-64-053201,
  title = {Small clusters of group-(II-VI) materials: ZniXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {64},
  number = {5},
  doi = {10.1103/PhysRevA.64.053201},
  url = {https://doi.org/10.1103/PhysRevA.64.053201},
}

@article{10-1103-physreva-64-013201,
  title = {Electronic excitation energies of small ZniSi clusters},
  author = {J. M. Matxain and A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {63},
  number = {1},
  doi = {10.1103/PhysRevA.64.013201},
  url = {https://doi.org/10.1103/PhysRevA.64.013201},
}

@article{10-1103-physreva-61-053201,
  title = {Small clusters of II-VI materials: ZniSi},
  author = {J. M. Matxain and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2000},
  volume = {61},
  number = {5},
  doi = {10.1103/PhysRevA.61.053201},
  url = {https://doi.org/10.1103/PhysRevA.61.053201},
}

@article{10-1103-physreva-62-053201,
  title = {Small clusters of II-VI materials: ZniOi},
  author = {J. M. Matxain and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2000},
  volume = {62},
  number = {5},
  doi = {10.1103/PhysRevA.62.053201},
  url = {https://doi.org/10.1103/PhysRevA.62.053201},
}