Publications

Year

Group member

Tag

Mikel Irigoyen; Alice Marchand; Xabier Lopez de Pariza; Timo Melchin; Aitor Barquero; Jon M. Matxain; Haritz Sardón; Jose R. Leiza; Fernando Ruipérez

Quantum-Chemical Study for Understanding the Low Incorporation of 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerization with Vinyl Monomers

Macromolecules 2026 , 59 (14) , 8509-8521

DOI

BibTeX

@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},
}

Pol-KT IT2067

Jacopo Teotonico; Fernando Ruipérez; Nicholas Ballard

Dynamic exchange in vinylogous urethane vitrimers: computational and experimental approaches to screen structure–property relationships of dynamic bonds

Polymer Chemistry 2026 , 17 (23) , 2479-2490

DOI

BibTeX

@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},
}

Pol-KT IT2067

Ioannis Kanavos; Douglas H. Nakahata; Madeleine S. Barrett; Ancély F. dos Santos; Maria Zubiria-Ulacia; German E. Pieslinger; Ana Beatriz da Silva Teixeira; Isadora Medeiros; Clarissa Ribeiro Reily Rocha; Jonas Eberle; Ryszard Lobinski; Jon Mattin Matxain; Matthew D. Hall; José P. Friedmann Angeli; Elias S.J. Arnér; Luisa Ronga; Raphael E.F. de Paiva

What lies beyond thioredoxin reductase? Cyclometallated gold compounds reveal Sec selectivity in glutathione peroxidases

Free Radical Biology and Medicine 2026 , 247 , 139--156

DOI

BibTeX

@article{10-1016-j-freeradbiomed-2026-02-007,
  title = {What lies beyond thioredoxin reductase? Cyclometallated gold compounds reveal Sec selectivity in glutathione peroxidases},
  author = {Ioannis Kanavos and Douglas H. Nakahata and Madeleine S. Barrett and Ancély F. dos Santos and Maria Zubiria-Ulacia and German E. Pieslinger and Ana Beatriz da Silva Teixeira and Isadora Medeiros and Clarissa Ribeiro Reily Rocha and Jonas Eberle and Ryszard Lobinski and Jon Mattin Matxain and Matthew D. Hall and José P. Friedmann Angeli and Elias S.J. Arnér and Luisa Ronga and Raphael E.F. de Paiva},
  journal = {Free Radical Biology and Medicine},
  year = {2026},
  volume = {247},
  pages = {139--156},
  doi = {10.1016/j.freeradbiomed.2026.02.007},
  url = {https://doi.org/10.1016/j.freeradbiomed.2026.02.007},
}

IT2067 POL-KT

Unai Calvo; Jon M. Matxain; Jose Javier Egurrola; Aizeti Burgoa; Fernando Ruipérez

Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking

RSC Adv. 2026 , 16 (10) , 9167--9179

DOI

BibTeX

@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},
}

IT2067 POL-KT

Xuban Gastearena; Fernando Ruipérez; Fabienne Barroso-Bujans; Anabel Lam; Jon M. Matxain

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

Polymer 2026 , 350 (129792)

DOI

BibTeX

@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},
}

IT2067 POL-KT

Jacopo Teotonico; Daniele Mantione; Kimberly K. Hollister; Haritz Sardon; Nicholas Ballard; Fernando Ruipérez; Robert J. Gilliard; Fernando Vidal

Introduction of 9‐Bromo‐9‐Borafluorene Scaffold Into Deep Blue Emitting π‐Conjugated Polymers

Journal of Polymer Science 2025 , 63 (17) , 3538--3545

DOI

BibTeX

@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},
}

EJ1584 POL-KT

Xuban Gastearena; Jon M. Matxain; Fernando Ruipérez

Exploring N 2 activation using novel Lewis acid/base pairs: computational insight into frustrated Lewis pair reactivity

Dalton Trans. 2025 , 54 (10) , 4338--4352

DOI

BibTeX

@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},
}

EJ1584 POL-KT

Holliness Nose; Fernando Ruipérez

Dual Lewis Acid–Base Molecular Cages Facilitate Cooperative N 2 Activation: Insights from Theory

ChemPhysChem 2025

DOI

BibTeX

@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},
}

EJ1584 POL-KT

Xuban Gastearena; Fabienne Barroso-Bujans; Fernando Ruipérez; Jon M. Matxain

Computational Analysis of the Lewis Acid-Catalyzed Zwitterionic Ring-Expansion Polymerization (ZREP) of Monosubstituted Ethylene Oxide

J. Org. Chem. 2025 , 90 (7) , 2592--2601

DOI

BibTeX

@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},
}

EJ1584 POL-KT

Carlo Andrea Pagnacco; Xuban Gastearena; Estibaliz González de San Román; Jon M. Matxain; Fabienne Barroso‐Bujans

Zwitterionic ring expansion polymerization of tert ‐butyl glycidyl ether with B(C 6 F 5 ) 3 towards the generation of cyclic chains

Journal of Polymer Science 2024 , 62 (12) , 2704--2715

DOI

BibTeX

@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},
}

POL-KT

Fermin Elizalde; Vincent Pertici; Robert Aguirresarobe; Marta Ximenis; Giulia Vozzolo; Luis Lezama; Fernando Ruipérez; Didier Gigmes; Haritz Sardon

Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection

ACS Appl. Polym. Mater. 2024 , 6 (12) , 7057--7065

DOI

BibTeX

@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},
}

POL-KT

Asier E. Izu; Jon M. Matxain; David Casanova

Reverse intersystem crossing mechanisms in doped triangulenes

Phys. Chem. Chem. Phys. 2024 , 26 (15) , 11459--11468

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

Héctor Lobato; Carlos Cernuda; Kepa Zulueta; Aitor Arriaga; Jon M. Matxain; Aizeti Burgoa

Prediction of long-term creep modulus of thermoplastics using brief tests and interpretable machine learning

International Journal of Solids and Structures 2024 , 304

DOI

BibTeX

@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},
}

POL-KT

Eric Gómez Urreizti; Xuban Gastearena; Anabel Lam; Estibaliz González de San Román; José I. Miranda; Jon M. Matxain; Fabienne Barroso-Bujans

Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water

Materials Today Chemistry 2024 , 37

DOI

BibTeX

@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},
}

POL-KT

Douglas H. Nakahata; Ioannis Kanavos; Maria Zubiria‐Ulacia; Alex Inague; Luca Salassa; Ryszard Lobinski; Sayuri Miyamoto; Jon Mattin Matxain; Luisa Ronga; Raphael E. F. de Paiva

Gold‐Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins

Chemistry A European J 2024 , 30 (15)

DOI

BibTeX

@article{10-1002-chem-202304050,
  title = {Gold‐Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins},
  author = {Douglas H. Nakahata and Ioannis Kanavos and Maria Zubiria‐Ulacia and Alex Inague and Luca Salassa and Ryszard Lobinski and Sayuri Miyamoto and Jon Mattin Matxain and Luisa Ronga and Raphael E. F. de Paiva},
  journal = {Chemistry A European J},
  year = {2024},
  volume = {30},
  number = {15},
  doi = {10.1002/chem.202304050},
  url = {https://doi.org/10.1002/chem.202304050},
}

POL-KT

Syed Nadeem Ahmad Shah; Sonia Zulfiqar; Fernando Ruipérez; Muhammad Rafique; Mudassir Iqbal; Michael J. Forrester; Muhammad Ilyas Sarwar (Late); Eric W. Cochran

An integrated experimental and theoretical approach to probe Cr( vi ) uptake using decorated halloysite nanotubes for efficient water treatment

RSC Adv. 2024 , 14 (5) , 2947--2960

DOI

BibTeX

@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},
}

POL-KT

Jacopo Teotonico; Daniele Mantione; Laura Ballester-Bayarri; Marta Ximenis; Haritz Sardon; Nicholas Ballard; Fernando Ruipérez

A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers

Polym. Chem. 2024 , 15 (3) , 181--192

DOI

BibTeX

@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},
}

POL-KT

Shaghayegh Hamzehlou; Aitor Barquero; Amaia Agirre; Fernando Ruipérez; Jose Ramon Leiza

Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers

European Polymer Journal 2023 , 198

DOI

BibTeX

@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},
}

Materials Chemistry POL-KT

Jon M. Matxain; Miguel A. Huertos

Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals

ChemCatChem 2023 , 15 (24)

DOI

BibTeX

@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},
}

POL-KT

David Dalmau; Olga Crespo; Jon M. Matxain; Esteban P. Urriolabeitia

Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies

Inorg. Chem. 2023 , 62 (25) , 9792--9806

DOI

BibTeX

@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},
}

POL-KT

X. Telleria-Allika; J. M. Mercero; J. M. Ugalde; X. Lopez; J. M. Matxain

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

International Journal of Quantum Chemistry 2023 , 123 (5)

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

Tijs Lap; Nicolas Goujon; Daniele Mantione; Fernando Ruipérez; David Mecerreyes

Bio-Based Polyhydroxyanthraquinones as High-Voltage Organic Electrode Materials for Batteries

ACS Appl. Polym. Mater. 2023 , 5 (11) , 9128--9137

DOI

BibTeX

@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},
}

POL-KT

Unai Prieto-Pascual; Iñigo V. Alli; Itxaso Bustos; Iñigo J. Vitorica-Yrezabal; Jon M. Matxain; Zoraida Freixa; Miguel A. Huertos

Air-Stable 14-Electron Rhodium(III) Complexes Bearing Si,N Ligands as Catalysts in Hydrolysis of Silanes

Organometallics 2023 , 42 (20) , 2991--2998

DOI

BibTeX

@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},
}

POL-KT

X. Telleria-Allika; M. E. Azor; G. Francois; G. L. Bendazzoli; J. M. Matxain; X. Lopez; S. Evangelisti; J. A. Berger

The Wigner localization of interacting electrons in a one-dimensional harmonic potential

Journal of Chemical Physics 2022 , 157 (17)

DOI

BibTeX

@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},
}

EJ1584 Bio-KT POL-KT

P. Andrade-Sampedro; J. M. Matxain; A. Correa

Ru-Catalyzed C-H Hydroxylation of Tyrosine-Containing Di- and Tripeptides toward the Assembly of L-DOPA Derivatives

Advanced Synthesis & Catalysis 2022 , 364 (12) , 2072-2079

DOI

BibTeX

@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},
}

EJ1584 POL-KT

A. Rogolino; N. Claes; J. Cizaurre; A. Marauri; A. Jumbo-Nogales; Z. Lawera; J. Kruse; M. Sanroman-Iglesias; I. Zarketa; U. Calvo; E. Jimenez-Izal; Y. P. Rakovich; S. Bals; J. M. Matxain; M. Grzelczak

Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis

Journal of Physical Chemistry Letters 2022 , 13 (10) , 2264-2272

DOI

BibTeX

@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},
}

EJ1584 MatCat-KT POL-KT

N. Almenara; M. A. Garralda; X. Lopez; J. M. Matxain; Z. Freixa; M. A. Huertos

Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

Angewandte Chemie-International Edition 2022 , 61 (36)

DOI

BibTeX

@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},
}

EJ1584 Bio-KT POL-KT

N. Jimenez; F. Ruiperez; E. G. D. Roman; J. M. Asua; N. Ballard

Fundamental Insights into Free-Radical Polymerization in the Presence of Catechols and Catechol-Functionalized Monomers

Macromolecules 2022 , 55 (1) , 49-64

DOI

BibTeX

@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},
}

EJ1584 POL-KT

B. Stankovic; I. Barbarin; O. Sanz; R. Tomovska; F. Ruiperez

Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture

Scientific Reports 2022 , 12 (1)

DOI

BibTeX

@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},
}

EJ1584 POL-KT

S. Hamzehlou; F. Ruiperez

Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics

Journal of Polymer Science 2022 , 60 (13) , 1988-1999

DOI

BibTeX

@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},
}

EJ1584 POL-KT

M. Irigoyen; J. M. Matxain; F. Ruiperez

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

Frontiers in Materials 2022 , 9

DOI

BibTeX

@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},
}

EJ1584 POL-KT

X. Telleria-Allika; J. M. Mercero; X. Lopez; J. M. Matxain

Building machine learning assisted phase diagrams: Three chemically relevant examples

Aip Advances 2022 , 12 (7)

DOI

BibTeX

@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},
}

EJ1584 MatCat-KT Bio-KT POL-KT

A. Gallastegui; O. Camara; D. Minudri; N. Goujon; N. Patil; F. Ruiperez; R. Marcilla; D. Mecerreyes

Aging Effect of Catechol Redox Polymer Nanoparticles for Hybrid Supercapacitors

Batteries & Supercaps 2022 , 5 (9)

DOI

BibTeX

@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},
}

POL-KT

M. Galdeano; F. Ruiperez; J. M. Matxain

Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials

Polymers 2021 , 13 (10)

DOI

BibTeX

@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},
}

POL-KT

C. Jehanno; J. Demarteau; D. Mantione; M. C. Arno; F. Ruiperez; J. L. Hedrick; A. P. Dove; H. Sardon

Selective Chemical Upcycling of Mixed Plastics Guided by a Thermally Stable Organocatalyst

Angewandte Chemie-International Edition 2021 , 60 (12) , 6710-6717

DOI

BibTeX

@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},
}

POL-KT

E. Jimenez-Izal; I. O. Luzuriaga; E. Ramos-Cordoba; J. M. Matxain

Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures

Acs Omega 2021 , 6 (25) , 16612-16622

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

P. Andrade-Sampedro; J. M. Matxain; A. Correa

Pd-Catalyzed C(sp(2))-H Alkoxycarbonylation of Phenethyl- and Benzylamines with Chloroformates as CO Surrogates

Chemistry-a European Journal 2021 , 27 (18) , 5782-5789

DOI

BibTeX

@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},
}

POL-KT

X. L. Pariza; E. C. Jara; N. Zivic; F. Ruiperez; T. E. Long; H. Sardon

Novel imino- and aryl-sulfonate based photoacid generators for the cationic ring-opening polymerization of epsilon-caprolactone

Polymer Chemistry 2021 , 12 (28) , 4035-4042

DOI

BibTeX

@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},
}

POL-KT

Veronica Postils; Fernando Ruiperez; David Casanova; V. Postils; F. Ruiperez; D. Casanova

Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2021 , 17 (9) , 5825-5838

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

M. Argaiz; F. Ruiperez; M. Aguirre; R. Tomovska

Ionic Inter-Particle Complexation Effect on the Performance of Waterborne Coatings

Polymers 2021 , 13 (18)

DOI

BibTeX

@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},
}

POL-KT

J. Zubeltzu; J. M. Matxain; E. Rezabal

Computational approach to (ZnS)i nanoclusters in ionic liquids

Physical Review E 2021 , 104 (2)

DOI

BibTeX

@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},
}

iSoM-KT POL-KT

A. Barquero; F. Ruiperez; M. J. Barandiaran; J. R. Leiza

Understanding the emulsion copolymerization kinetics of vinyl acetate and vinyl silanes

Polymer Chemistry 2020 , 11 (13) , 2390-2398

DOI

BibTeX

@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},
}

POL-KT

N. Zivic; N. Sadaba; N. Almandoz; F. Ruiperez; D. Mecerreyes; H. Sardon

Thioxanthone-Based Photobase Generators for the Synthesis of Polyurethanes via the Photopolymerization of Polyols and Polyisocyanates

Macromolecules 2020 , 53 (6) , 2069-2076

DOI

BibTeX

@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},
}

POL-KT

Maria Zubiria-Ulacia; Jon M. Matxain; David Casanova

The role of CT excitations in PDI aggregates

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2020 , 22 (28) , 15908-15918

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

C. Jehanno; J. Demarteau; D. Mantione; M. C. Arno; F. Ruiperez; J. L. Hedrick; A. P. Dove; H. Sardon

Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling

Acs Macro Letters 2020 , 9 (4) , 443-447

DOI

BibTeX

@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},
}

POL-KT

J. Huang; C. Jehanno; J. C. Worch; F. Ruiperez; H. Sardon; A. P. Dove; O. Coulembier

Selective Organocatalytic Preparation of Trimethylene Carbonate from Oxetane and Carbon Dioxide

Acs Catalysis 2020 , 10 (10) , 5399-5404

DOI

BibTeX

@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},
}

POL-KT

V. San Nacianceno; M. A. Garralda; J. M. Matxain; Z. Freixa

Proton-responsive Ruthenium(II) Catalysts for the Solvolysis of Ammonia-Borane

Organometallics 2020 , 39 (8) , 1238-1248

DOI

BibTeX

@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},
}

POL-KT

A. Gallastegui; D. Minudri; N. Casado; N. Goujon; F. Ruiperez; N. Patil; C. Detrembleur; R. Marcilla; D. Mecerreyes

Proton trap effect on catechol-pyridine redox polymer nanoparticles as organic electrodes for lithium batteries

Sustainable Energy & Fuels 2020 , 4 (8) , 3934-3942

DOI

BibTeX

@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},
}

POL-KT

P. Andrade-Sampedro; A. Correa; J. M. Matxain

On the Mechanism of Cross-Dehydrogenative Couplings between N-aryl Glycinates and Indoles: A Computational Study

Journal of Organic Chemistry 2020 , 85 (20) , 13133-13140

DOI

BibTeX

@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},
}

POL-KT

K. O'Harra; N. Sadaba; M. Irigoyen; F. Ruiperez; R. Aguirresarobe; H. Sardon; J. Bara

Nearly Perfect 3D Structures Obtained by Assembly of Printed Parts of Polyamide lonene Self-Healing Elastomer

Acs Applied Polymer Materials 2020 , 2 (11) , 4352-4359

DOI

BibTeX

@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},
}

POL-KT

E. San Sebastian; J. Cepeda; U. Huizi-Rayo; A. Terenzi; D. Finkelstein-Shapiro; D. Padro; J. I. Santos; J. M. Matxain; J. M. Ugalde; V. Mujica

Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks

Journal of the American Chemical Society 2020 , 142 (42) , 17989-17996

DOI

BibTeX

@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},
}

POL-KT

A. Simula; F. Ruiperez; N. Ballard; J. R. Leiza; S. Es; J. M. Asua

Why can Dispolreg 007 control the nitroxide mediated polymerization of methacrylates?

Polymer Chemistry 2019 , 10 (1) , 106-113

DOI

BibTeX

@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},
}

POL-KT

J. I. Santos; I. Rivilla; F. P. Cossio; F. J. Garcia-Garcia; J. M. Matxain; M. Grzeliczak; S. K. S. Mazinani; J. M. Ugalde; V. Mujica

Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"

Acs Nano 2019 , 13 (6) , 6133-6136

DOI

BibTeX

@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},
}

POL-KT

N. Fanjul-Mosteirin; C. Jehanno; F. Ruiperez; H. Sardon; A. P. Dove

Rational Study of DBU Salts for the CO2 Insertion into Epoxides for the Synthesis of Cyclic Carbonates

Acs Sustainable Chemistry & Engineering 2019 , 7 (12) , 10633-10640

DOI

BibTeX

@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},
}

POL-KT

S. Zulfiqar; D. Mantione; O. El Tall; F. Ruiperez; M. I. Sarwar; A. Rothenberger; D. Mecerreyes

Pyridinium Containing Amide Based Polymeric Ionic Liquids for CO2/CH4 Separation

Acs Sustainable Chemistry & Engineering 2019 , 7 (12) , 10241-10247

DOI

BibTeX

@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},
}

POL-KT

M. Shasti; S. F. Volker; S. Collavini; S. Valero; F. Ruiperez; A. Mortezaali; S. M. Zakeeruddin; M. Gratzel; A. Hagfeldt; J. L. Delgado

Perovskite Solar Cells Based on Oligotriarylamine Hexaarylbenzene as Hole-Transporting Materials

Organic Letters 2019 , 21 (9) , 3261-3264

DOI

BibTeX

@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},
}

POL-KT

F. M. Haque; C. M. Schexnayder; J. M. Matxain; F. Barroso-Bujans; S. M. Grayson

MALDI-ToF MS Study of Macrocyclic Polyethers Generated by Electrophilic Zwitterionic Ring Expansion Polymerization of Monosubstituted Epoxides with B(C6F5)(3)

Macromolecules 2019 , 52 (17) , 6369-6381

DOI

BibTeX

@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},
}

POL-KT

L. Akerlund; R. Emanuelsson; G. Hernandez; F. Ruiperez; N. Casado; D. Brandell; M. Stromme; D. Mecerreyes; M. Sjodin

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

Acs Applied Energy Materials 2019 , 2 (6) , 4486-4495

DOI

BibTeX

@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},
}

POL-KT

Diego Lopez-Carballeira; Maria Zubiria; David Casanova; Fernando Ruiperez; D. Lopez-Carballeira; M. Zubiria; D. Casanova; F. Ruiperez

Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2019 , 21 (15) , 7941-7952

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

J. Maiz; G. M. Liu; F. Ruiperez; N. Delbosc; O. Coulembier; D. J. Wang; A. J. Muller

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

Journal of Materials Chemistry C 2019 , 7 (22) , 6548-6558

DOI

BibTeX

@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},
}

POL-KT

A. Erice; I. Azcune; A. R. Luzuriaga; F. Ruiperez; M. Irigoyen; J. M. Matxain; J. M. Asua; H. J. Grande; A. Rekondo

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

Acs Applied Polymer Materials 2019 , 1 (9) , 2472-2481

DOI

BibTeX

@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},
}

POL-KT

M. Irigoyen; J. M. Matxain; F. Ruiperez

Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity

Polymers 2019 , 11 (12)

DOI

BibTeX

@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},
}

POL-KT

M. Irigoyen; A. Fernandez; A. Ruiz; F. Ruiperez; J. M. Matxain

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

Journal of Organic Chemistry 2019 , 84 (7) , 4200-4210

DOI

BibTeX

@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},
}

POL-KT

M. Bandiera; S. Hamzehlou; F. Ruiperez; M. Aguirre; R. Balk; M. J. Barandiaran; J. R. Leiza

Copolymerization of (meth)acrylates with vinyl aromatic macromonomers: understanding the mechanism of retardation on the kinetics with acrylates

Polymer Chemistry 2019 , 10 (14) , 1769-1779

DOI

BibTeX

@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},
}

POL-KT

Jon M. Matxain; Jesus M. Ugalde; Vladimiro Mujica; Sarah I Allec; Bryan M. Wong; David Casanova; J. M. Matxain; J. M. Ugalde; V. Mujica; S. I. Allec; B. M. Wong; D. Casanova

Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes

CHEMPHOTOCHEM 2019 , 3(9 (9, SI) , SI), 770-777

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

C. Jehanno; L. Mezzasalma; H. Sardon; F. Ruiperez; O. Coulembier; D. Taton

Benzoic Acid as an Efficient Organocatalyst for the Statistical Ring-Opening Copolymerization of epsilon-Caprolactone and L-Lactide: A Computational Investigation

Macromolecules 2019 , 52 (23) , 9238-9247

DOI

BibTeX

@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},
}

POL-KT

F. Ruiperez

Application of quantum chemical methods in polymer chemistry

International Reviews in Physical Chemistry 2019 , 38 (3-4) , 343-403

DOI

BibTeX

@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},
}

POL-KT

L. Vallan; E. P. Urriolabeitia; F. Ruiperez; J. M. Matxain; R. Canton-Vitoria; N. Tagmatarchis; A. M. Benito; W. K. Maser

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

Journal of the American Chemical Society 2018 , 140 (40) , 12862-12869

DOI

BibTeX

@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},
}

POL-KT

F. Ruiperez; M. Galdeano; E. Gimenez; J. M. Matxain

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

Chemistryopen 2018 , 7 (3) , 248-255

DOI

BibTeX

@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},
}

POL-KT

A. Erice; A. R. Luzuriaga; J. M. Matxain; F. Ruiperez; J. M. Asua; H. J. Grande; A. Rekondo

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

Polymer 2018 , 145 , 127-136

DOI

BibTeX

@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},
}

POL-KT

I. Leon; F. Ruiperez; J. M. Ugalde; L. S. Wang

Probing the structures and bonding of auropolyynes, Au (C C)(n) Au- (n=1-3), using high-resolution photoelectron imaging

Journal of Chemical Physics 2018 , 149 (14)

DOI

BibTeX

@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},
}

POL-KT

D. Lopez-Carballeira; D. Casanova; F. Ruiperez

Potential Use of Squarates and Croconates as Singlet Fission Sensitizers

CHEMPHYSCHEM 2018 , 19 (17) , 2224-2233

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

J. Uranga; J. I. Mujika; R. Grande-Aztatzi; J. M. Matxain

Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical

Journal of Physical Chemistry B 2018 , 122 (19) , 4956-4971

DOI

BibTeX

@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},
}

POL-KT

C. Jehanno; I. Flores; A. P. Dove; A. J. Muller; F. Ruiperez; H. Sardon

Organocatalysed depolymerisation of PET in a fully sustainable cycle using thermally stable protic ionic salt

Green Chemistry 2018 , 20 (6) , 1205-1212

DOI

BibTeX

@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},
}

POL-KT

S. F. Volker; M. Valles-Pelarda; J. Pascual; S. Collavini; F. Ruiperez; E. Zuccatti; L. E. Hueso; R. Tena-Zaera; I. Mora-Sero; J. L. Delgado

Fullerene-Based Materials as Hole-Transporting/Electron-Blocking Layers: Applications in Perovskite Solar Cells

Chemistry-a European Journal 2018 , 24 (34) , 8524-8529

DOI

BibTeX

@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},
}

POL-KT

J. I. Santos; I. Rivilla; F. P. Cossio; J. M. Matxain; M. Grzelczak; S. K. S. Mazinani; J. M. Ugalde; V. Mujica

Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance

Acs Nano 2018 , 12 (11) , 11426-11433

DOI

BibTeX

@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},
}

POL-KT

Diego Lopez-Carballeira; David Casanova; Fernando Ruiperez

Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 , 19 (44) , 30227-30238

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

E. Formoso; J. M. Asua; J. M. Matxain; F. Ruiperez

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

Physical Chemistry Chemical Physics 2017 , 19 (28) , 18461-18470

DOI

BibTeX

@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},
}

POL-KT

D. Lopez-Carballeira; F. Ruiperez

Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study

Theoretical Chemistry Accounts 2017 , 136 (3)

DOI

BibTeX

@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},
}

POL-KT

Jon Uranga; Jon M. Matxain; Xabier Lopez; Jesus M. Ugalde; David Casanova

Photosensitization mechanism of Cu(II) porphyrinst

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 , 19 (31) , 20533-20540

DOI

BibTeX

@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},
}

MolEles-KT Bio-KT POL-KT

S. J. Grabowski; F. Ruiperez

H+ Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations

Chemphyschem 2017 , 18 (17) , 2409-2417

DOI

BibTeX

@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},
}

POL-KT

Maude Desroches; Paula Mayorga Burrezo; Joel Boismenu-Lavoie; Miriam Pena Alvarez; Carlos J. Gomes-Garcia; Jon M. Matxain; David Casanova; Jean-Francois Morin; Juan Casado; M. Desroches; P. M. Burrezo; J. Boismenu-Lavoie; M. P. Alvarez; C. J. Gomes-Garcia; J. M. Matxain; D. Casanova; J. F. Morin; J. Casado

Breaking Bonds and Forming Nanographene Diradicals with Pressure

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2017 , 56 (51) , 16212-16217

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

X. W. An; R. H. Aguirresarobe; L. Irusta; F. Ruiperez; J. M. Matxain; X. Q. Pan; N. Aramburu; D. Mecerreyes; H. Sardon; J. Zhu

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

Polymer Chemistry 2017 , 8 (23) , 3641-3646

DOI

BibTeX

@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},
}

POL-KT

A. R. Luzuriaga; J. M. Matxain; F. Ruiperez; R. Martin; J. M. Asua; G. Cabanero; I. Odriozola

Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks

Journal of Materials Chemistry C 2016 , 4 (26) , 6220-6223

DOI

BibTeX

@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},
}

POL-KT

M. Isik; S. Zulfiqar; F. Edhaim; F. Ruiperez; A. Rothenberger; D. Mecerreyes

Sustainable Poly(lonic Liquids) for CO2 Capture Based on Deep Eutectic Monomers

Acs Sustainable Chemistry & Engineering 2016 , 4 (12) , 7200-7208

DOI

BibTeX

@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},
}

POL-KT

R. Grande-Aztatzi; E. Formoso; J. M. Mercero; J. M. Matxain; S. J. Grabowski; J. M. Ugalde

Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

Journal of Chemical Physics 2016 , 144 (11)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

A. Yuen; A. Bossion; E. Gomez-Bengoa; F. Ruiperez; M. Isik; J. L. Hedrick; D. Mecerreyes; Y. Y. Yang; H. Sardon

Room temperature synthesis of non-isocyanate polyurethanes (NIPUs) using highly reactive N-substituted 8-membered cyclic carbonates

Polymer Chemistry 2016 , 7 (11) , 2105-2111

DOI

BibTeX

@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},
}

POL-KT

I. Leon; F. Ruiperez; J. M. Ugalde; L. S. Wang

Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n=2, 4, and 6) using high-resolution photoelectron spectroscopy

Journal of Chemical Physics 2016 , 145 (6)

DOI

BibTeX

@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},
}

POL-KT

David Casanova; Jon M. Matxain; Jesus M. Ugalde

Plasmonic Resonances in the Al13- Cluster: Quantification and Origin of Exciton Collectivity

JOURNAL OF PHYSICAL CHEMISTRY C 2016 , 120 (23) , 12742-12750

DOI

BibTeX

@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},
}

MolEles-KT POL-KT

N. Ballard; S. Hamzehlou; F. Ruiperez; J. M. Asua

On the Termination Mechanism in the Radical Polymerization of Acrylates

Macromolecular Rapid Communications 2016 , 37 (16) , 1364-1368

DOI

BibTeX

@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},
}

POL-KT

S. Zulfiqar; D. Mantione; O. El Tall; M. I. Sarwar; F. Ruiperez; A. Rothenberger; D. Mecerreyes

Nanoporous amide networks based on tetraphenyladamantane for selective CO2 capture

Journal of Materials Chemistry A 2016 , 4 (21) , 8190-8197

DOI

BibTeX

@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},
}

POL-KT

M. Isik; F. Ruiperez; H. Sardon; A. Gonzalez; S. Zulfiqar; D. Mecerreyes

Innovative Poly(Ionic Liquid)s by the Polymerization of Deep Eutectic Monomers

Macromolecular Rapid Communications 2016 , 37 (14) , 1135-1142

DOI

BibTeX

@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},
}

POL-KT

D. Lopez-Carballeira; F. Ruiperez

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals

Journal of Molecular Modeling 2016 , 22 (4)

DOI

BibTeX

@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},
}

POL-KT

S. J. Grabowski; F. Ruiperez

Dihydrogen bond interactions as a result of H-2 cleavage at Cu, Ag and Au centres

Physical Chemistry Chemical Physics 2016 , 18 (18) , 12810-12818

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; J. M. Asua; F. Ruiperez

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

Physical Chemistry Chemical Physics 2016 , 18 (3) , 1758-1770

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; J. Asua; F. Ruiperez

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

Abstracts of Papers of the American Chemical Society 2016 , 251 (3) , 1758-1770

DOI

BibTeX

@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},
}

POL-KT

J. Uranga; O. Lakuntza; E. Ramos-Cordoba; J. M. Matxain; J. I. Mujika

A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

Physical Chemistry Chemical Physics 2016 , 18 (45) , 30972-30981

DOI

BibTeX

@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},
}

POL-KT

Jose M. Mercero; Eduard Matito; Fernando Ruiperez; Ivan Infante; Xabier Lopez; Jesus M. Ugalde

The Electronic Structure of the Al3- Anion: Is it Aromatic?

CHEMISTRY-A EUROPEAN JOURNAL 2015 , 21 (27) , 9610-9614

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT Bio-KT POL-KT

X. Lopez; M. Piris; F. Ruiperez; J. M. Ugalde

Performance of PNOF6 for Hydrogen Abstraction Reactions

Journal of Physical Chemistry A 2015 , 119 (27) , 6981-6988

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

A. Pascual; H. Sardon; F. Ruiperez; R. Gracia; P. Sudam; A. Veloso; D. Mecerreyes

Experimental and Computational Studies of Ring-Opening Polymerization of Ethylene Brassylate Macrolactone and Copolymerization with epsilon-Caprolactone and TBD-Guanidine Organic Catalyst

Journal of Polymer Science Part a-Polymer Chemistry 2015 , 53 (4) , 552-561

DOI

BibTeX

@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},
}

POL-KT

A. Veloso; W. Garcia; A. Agirre; N. Ballard; F. Ruiperez; J. C. Cal; J. M. Asua

Determining the effect of side reactions on product distributions in RAFT polymerization by MALDI-TOF MS

Polymer Chemistry 2015 , 6 (30) , 5437-5450

DOI

BibTeX

@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},
}

POL-KT

J. Uranga; J. I. Mujika; J. M. Matxain

center dot OH Oxidation Toward S- and OH-Containing Amino Acids

Journal of Physical Chemistry B 2015 , 119 (50) , 15430-15442

DOI

BibTeX

@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},
}

POL-KT

A. Pascual; H. Sardon; A. Veloso; F. Ruiperez; D. Mecerreyes

Organocatalyzed Synthesis of Aliphatic Polyesters from Ethylene Brassy late: A Cheap and Renewable Macrolactone

Acs Macro Letters 2014 , 3 (9) , 849-853

DOI

BibTeX

@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},
}

POL-KT

N. Ballard; M. Salsamendi; J. I. Santos; F. Ruiperez; J. R. Leiza; J. M. Asua

Experimental Evidence Shedding Light on the Origin of the Reduction of Branching of Acrylates in ATRP

Macromolecules 2014 , 47 (3) , 964-972

DOI

BibTeX

@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},
}

POL-KT

E. Jimenez-Izal; D. Moreno; J. M. Mercero; J. M. Matxain; M. Audiffred; G. Merino; J. M. Ugalde

Doped Aluminum Cluster Anions: Size Matters

Journal of Physical Chemistry A 2014 , 118 (24) , 4309-4314

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

E. Jimenez-Izal; J. M. Azpiroz; R. Gupta; J. M. Matxain; J. M. Ugalde

CdS nanoclusters doped with divalent atoms

Journal of Molecular Modeling 2014 , 20 (6)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

M. Piris; F. Ruiperez; J. M. Matxain

Assessment of the second-order perturbative corrections to PNOF5

Molecular Physics 2014 , 112 (5-6) , 1-8

DOI

BibTeX

@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},
}

NOFT POL-KT NOFT-KT

J. I. Mujika; E. Rezabal; J. M. Mercero; F. Ruiperez; D. Costa; J. M. Ugalde; X. Lopez

Aluminium in Biological Environments: A Computational Approach

Computational and Structural Biotechnology Journal 2014 , 9 (15)

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT

P. Gonzalez-Navarrete; M. Calatayud; J. Andres; F. Ruiperez; D. Roca-Sanjuan

Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)

Journal of Physical Chemistry A 2013 , 117 (25) , 5354-5364

DOI

BibTeX

@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},
}

POL-KT

J. I. Mujika; J. M. Matxain

Theoretical study of the pH-dependent antioxidant properties of vitamin C

Journal of Molecular Modeling 2013 , 19 (5) , 1945-1952

DOI

BibTeX

@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},
}

POL-KT

M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

Theoretical Chemistry Accounts 2013 , 132 (2)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

F. Ruiperez; M. Piris; J. M. Ugalde; J. M. Matxain

The natural orbital functional theory of the bonding in Cr-2, Mo-2 and W-2

Physical Chemistry Chemical Physics 2013 , 15 (6) , 2055-2062

DOI

BibTeX

@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},
}

NOFT POL-KT NOFT-KT

M. Piris; J. M. Matxain; X. Lopez

The intrapair electron correlation in natural orbital functional theory

Journal of Chemical Physics 2013 , 139 (23)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Second-Row Transition- Metal Doping of (ZniSi)

Computation 2013 , 1 (3) , 31-45

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

O. Lakuntza; J. M. Matxain; F. Ruiperez; J. M. Ugalde; P. B. Armentrout

Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S

Chemistry-a European Journal 2013 , 19 (27) , 8832-8838

DOI

BibTeX

@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},
}

POL-KT

E. Rezabal; F. Ruiperez; J. M. Ugalde

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

Physical Chemistry Chemical Physics 2013 , 15 (4) , 1148-1153

DOI

BibTeX

@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},
}

ISoM-KT POL-KT

F. Ruiperez; G. Merino; J. M. Ugalde; I. Infante

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

Inorganic Chemistry 2013 , 52 (6) , 2838-2843

DOI

BibTeX

@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},
}

POL-KT

M. A. Garcia; C. Vietz; F. Ruiperez; M. D. Morse; I. Infante

Electronic spectroscopy and electronic structure of diatomic IrSi

Journal of Chemical Physics 2013 , 138 (15)

DOI

BibTeX

@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},
}

POL-KT

J. I. Mujika; J. Uranga; J. M. Matxain

Computational Study on the Attack of (OH)-O-center dot Radicals on Aromatic Amino Acids

Chemistry-a European Journal 2013 , 19 (21) , 6862-6873

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; F. Ruiperez; M. Piris

Computational study of Be-2 using Piris natural orbital functionals

Journal of Molecular Modeling 2013 , 19 (5) , 1967-1972

DOI

BibTeX

@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},
}

NOFT POL-KT NOFT-KT

J. M. Matxain; F. Ruiperez; I. Infante; X. Lopez; J. M. Ugalde; G. Merino; M. Piris

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

Journal of Chemical Physics 2013 , 138 (15)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

J. M. Azpiroz; J. M. Matxain; I. Infante; X. Lopez; J. M. Ugalde

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster

Physical Chemistry Chemical Physics 2013 , 15 (26) , 10996-11005

DOI

BibTeX

@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},
}

Bio-KT POL-KT

J. M. Matxain; M. Piris; J. Uranga; X. Lopez; G. Merino; J. M. Ugalde

The Nature of Chemical Bonds from PNOF5 Calculations

Chemphyschem 2012 , 13 (9) , 2297-2303

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory

Journal of Chemical Physics 2012 , 136 (17)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

J. M. Matxain; M. Piris; J. M. Mercero; X. Lopez; J. M. Ugalde

sp(3) Hybrid orbitals and ionization energies of methane from PNOF5

Chemical Physics Letters 2012 , 531 , 272-274

DOI

BibTeX

@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},
}

NOFT MatCat-KT Bio-KT POL-KT NOFT-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

Physical Chemistry Chemical Physics 2012 , 14 (27) , 9676-9682

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

F. Ruiperez; J. J. Mujika; J. M. Ugalde; C. Exley; X. Lopez

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

Journal of Inorganic Biochemistry 2012 , 117 , 118-123

DOI

BibTeX

@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},
}

Bio-KT POL-KT

X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; E. Matito; J. M. Ugalde

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

Journal of Chemical Theory and Computation 2012 , 8 (8) , 2646-2652

DOI

BibTeX

@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},
}

NOFT QCD-KT Bio-KT POL-KT NOFT-KT

K. R. Geethalakshmi; F. Ruiperez; S. Knecht; J. M. Ugalde; M. D. Morse; I. Infante

An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

Physical Chemistry Chemical Physics 2012 , 14 (24) , 8732-8741

DOI

BibTeX

@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},
}

POL-KT

O. Lakuntza; J. M. Matxain; F. Ruiperez; M. Besora; F. Maseras; J. M. Ugalde; M. Schlangen; H. Schwarz

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

Physical Chemistry Chemical Physics 2012 , 14 (26) , 9306-9310

DOI

BibTeX

@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},
}

POL-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures

Journal of Physical Chemistry C 2011 , 115 (16) , 7829-7835

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

E. Rezabal; J. Gauss; J. M. Matxain; R. Berger; M. Diefenbach; M. C. Holthausen

Quantum chemical assessment of the binding energy of CuO+

Journal of Chemical Physics 2011 , 134 (6)

DOI

BibTeX

@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},
}

ISoM-KT POL-KT

J. I. Mujika; F. Ruiperez; I. Infante; J. M. Ugalde; C. Exley; X. Lopez

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

Journal of Physical Chemistry A 2011 , 115 (24) , 6717-6723

DOI

BibTeX

@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},
}

Bio-KT POL-KT

X. Lopez; M. Piris; J. M. Matxain; F. Ruiperez; J. M. Ugalde

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

Chemphyschem 2011 , 12 (9) , 1673-1676

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

L. Andrews; X. F. Wang; B. Y. Liang; F. Ruiperez; I. Infante; A. D. Raw; J. A. Ibers

Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2

European Journal of Inorganic Chemistry 2011 , (28) (28) , 4457-4463

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; M. Piris; F. Ruiperez; X. Lopez; J. M. Ugalde

Homolytic molecular dissociation in natural orbital functional theory

Physical Chemistry Chemical Physics 2011 , 13 (45) , 20129-20135

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

F. Ruiperez; J. M. Ugalde; I. Infante

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study

Inorganic Chemistry 2011 , 50 (19) , 9219-9229

DOI

BibTeX

@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},
}

POL-KT

X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; J. M. Ugalde

Diradicals and Diradicaloids in Natural Orbital Functional Theory

Chemphyschem 2011 , 12 (6) , 1061-1065

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

F. Ruiperez; F. Aquilante; J. M. Ugalde; I. Infante

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr-2 Potential Energy Surface

Journal of Chemical Theory and Computation 2011 , 7 (6) , 1640-1646

DOI

BibTeX

@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},
}

POL-KT

M. Piris; X. Lopez; F. Ruiperez; J. M. Matxain; J. M. Ugalde

A natural orbital functional for multiconfigurational states

Journal of Chemical Physics 2011 , 134 (16)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)

Journal of Physical Chemistry C 2010 , 114 (6) , 2476-2483

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde; L. Gagliardi

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008)

Journal of Chemical Physics 2010 , 132 (13)

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT POL-KT

O. Lakuntza; J. M. Matxain; J. M. Ugalde

Quantum Chemical Study of the Reaction between Ni+ and H2S

Chemphyschem 2010 , 11 (14) , 3172-3178

DOI

BibTeX

@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},
}

POL-KT

X. Lopez; M. Piris; J. M. Matxain; J. M. Ugalde

Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study

Physical Chemistry Chemical Physics 2010 , 12 (40) , 12931-12934

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

E. Formoso; J. M. Matxain; X. Lopez; D. M. York

Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease A-CpA and Transition State-like Complexes

Journal of Physical Chemistry B 2010 , 114 (21) , 7371-7382

DOI

BibTeX

@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},
}

Bio-KT POL-KT

J. M. Matxain; M. Piris; X. Lopez; J. M. Ugalde

Complete basis set limit extrapolation calculations with PNOF3

Chemical Physics Letters 2010 , 499 (1-3) , 164-167

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

Communications: Accurate description of atoms and molecules by natural orbital functional theory

Journal of Chemical Physics 2010 , 132 (3)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

Journal of Chemical Physics 2010 , 133 (11)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

J. M. Matxain; M. Piris; X. Lopez; J. M. Ugaide

Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

Chemistry-a European Journal 2009 , 15 (20) , 5138-5144

DOI

BibTeX

@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},
}

Bio-KT POL-KT NOFT-KT

M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

Spin conserving natural orbital functional theory

Journal of Chemical Physics 2009 , 131 (2)

DOI

BibTeX

@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},
}

NOFT Bio-KT POL-KT NOFT-KT

J. M. Mercero; M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand

Journal of the American Chemical Society 2009 , 131 (20) , 6949-+

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT Bio-KT POL-KT NOFT-KT

J. M. Matxain; D. Padro; M. Ristila; A. Strid; L. A. Eriksson

Evidence of High center dot OH Radical Quenching Efficiency by Vitamin B-6

Journal of Physical Chemistry B 2009 , 113 (29) , 9629-9632

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde; L. Gagliardi

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Journal of Chemical Physics 2008 , 128 (19)

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT POL-KT

M. Piris; J. M. Matxain; J. M. Ugalde

Piris natural orbital functional study of the dissociation of the radical helium dimer

Journal of Chemical Physics 2008 , 129 (1)

DOI

BibTeX

@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},
}

NOFT POL-KT NOFT-KT

J. M. Matxain; E. Formoso; J. M. Mercero; M. Piris; X. Lopez; J. M. Ugalde

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

Chemistry-a European Journal 2008 , 14 (28) , 8547-8554

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT NOFT-KT

J. M. Matxain; L. A. Eriksson; J. M. Mercero; X. Lopez; M. Piris; J. M. Ugalde; J. Poater; E. Matito; M. Sola

New solids based on B12N12 fullerenes

JOURNAL OF PHYSICAL CHEMISTRY C 2007 , 111 (36) , 13354-13360

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT Bio-KT POL-KT NOFT-KT

E. S. Sebastian; J. M. Matxain; L. A. Eriksson; R. H. Stote; A. Dejaegere; F. P. Cossio; X. Lopez

Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on Mn2+

Journal of Physical Chemistry B 2007 , 111 (30) , 9099-9103

DOI

BibTeX

@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},
}

Bio-KT POL-KT

J. M. Matxain; M. Piris; E. Formoso; J. M. Mercero; X. Lopez; J. M. Ugalde

Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?

Chemphyschem 2007 , 8 (14) , 2096-2099

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT NOFT-KT

J. M. Matxain; L. A. Eriksson; E. Formoso; M. Piris; J. M. Ugalde

Endohedral (X@ZniSi)(i=)(0,+/-)(4-16) nanoclusters

Journal of Physical Chemistry C 2007 , 111 (9) , 3560-3565

DOI

BibTeX

@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},
}

POL-KT NOFT-KT

J. M. Mercero; E. Formoso; J. M. Matxain; L. A. Eriksson; J. M. Ugalde

Sandwich complexes based on the "All-Metal" Al-4(2-) aromatic ring

Chemistry-a European Journal 2006 , 12 (17) , 4495-4502

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. I. Mujika; J. M. Matxain; L. A. Eriksson; X. Lopez

Resonance structures of the amide bond: The advantages of planarity

Chemistry-a European Journal 2006 , 12 (27) , 7215-7224

DOI

BibTeX

@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},
}

Bio-KT POL-KT

J. M. Matxain; L. A. Eriksson; J. M. Mercero; J. M. Ugalde; E. Spano; S. Hamad; C. R. A. Catlow

Electronic excitation energies of ZniSi nanoparticles

Nanotechnology 2006 , 17 (16) , 4100-4105

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Mercero; J. M. Matxain; X. Lopez; D. M. York; A. Largo; L. A. Eriksson; J. M. Ugalde

Theoretical methods that help understanding the structure and reactivity of gas phase ions

International Journal of Mass Spectrometry 2005 , 240 (1) , 37-99

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

S. Hamad; C. R. A. Catlow; E. Spano; J. M. Matxain; J. M. Ugalde

Structure and properties of ZnS nanoclusters

Journal of Physical Chemistry B 2005 , 109 (7) , 2703-2709

DOI

BibTeX

@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},
}

POL-KT

J. M. Mercero; J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde

The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment

International Journal of Quantum Chemistry 2004 , 98 (4) , 409-424

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT

J. M. Mercero; J. M. Matxain; J. M. Ugalde

Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring

Angewandte Chemie-International Edition 2004 , 43 (41) , 5485-5488

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; A. Irigoras; J. M. Ugalde

Discordant results on the FeO++H-2 reaction reconciled by quantum Monte Carlo theory

Molecular Physics 2004 , 102 (23-24) , 2635-2637

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Clusters of II-VI materials: CdiXi

Journal of Physical Chemistry A 2004 , 108 (47) , 10502-10508

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Ugalde; M. D. Towler; R. J. Needs

Stability and arornaticity of BiNi rings and fullerenes

Journal of Physical Chemistry A 2003 , 107 (46) , 10004-10010

DOI

BibTeX

@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},
}

POL-KT

J. M. Mercero; J. I. Mujika; J. M. Matxain; X. Lopez; J. M. Ugalde

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

Chemical Physics 2003 , 295 (2) , 175-184

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

R. P. Diez; J. A. Alonso; J. M. Matxain; J. M. Ugalde

Electronic metastable bound states of Mn-2(2+) and Co-2(2+)

Chemical Physics Letters 2003 , 372 (1-2) , 82-89

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Electronic excitation energies of ZniOi clusters

Journal of the American Chemical Society 2003 , 125 (31) , 9494-9499

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Clusters of group II-VI materials: CdiOi (i <= 15)

Journal of Physical Chemistry A 2003 , 107 (46) , 9918-9923

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Mercero; J. M. Matxain; X. Lopez; J. E. Fowler; J. M. Ugalde

Aluminum (III) interactions with the side chains of aromatic aminoacids

International Journal of Quantum Chemistry 2002 , 90 (2) , 859-881

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Small clusters of group-(II-VI) materials: ZniXi

Physical Review A 2001 , 64 (5)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; A. Irigoras; J. E. Fowler; J. M. Ugalde

Electronic excitation energies of small ZniSi clusters

Physical Review A 2001 , 63 (1)

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; J. E. Fowler; J. M. Ugalde

Small clusters of II-VI materials: ZniSi

Physical Review A 2000 , 61 (5)

DOI

BibTeX

@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},
}

POL-KT

J. M. Matxain; J. E. Fowler; J. M. Ugalde

Small clusters of II-VI materials: ZniOi

Physical Review A 2000 , 62 (5)

DOI

BibTeX

@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},
}

POL-KT