Kimika Teorikoa

@article{Lobato2024,

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},

doi = {10.1016/j.ijsolstr.2024.113014},

issn = {0020-7683},

year  = {2024},

date = {2024-11-00},

journal = {International Journal of Solids and Structures},

volume = {304},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pagnacco2024,

title = {Zwitterionic ring expansion polymerization of \textit{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},

doi = {10.1002/pol.20240112},

issn = {2642-4169},

year  = {2024},

date = {2024-06-15},

journal = {Journal of Polymer Science},

volume = {62},

number = {12},

pages = {2704--2715},

publisher = {Wiley},

abstract = {AbstractThe synthesis of cyclic polymers via zwitterionic ring expansion polymerization is limited to a few number of monomer and catalyst pairs. Herein we report the synthesis of cyclic poly(tert‐butyl glycidyl ether) through the polymerization of tert‐butyl glycidyl ether (tBGE) with B(C6F5)3 in different reaction conditions that include different solvents, monomer to initiator ratio, monomer concentration and temperature. We found that bimodal molecular weight distribution is formed in almost all reaction conditions caused by cyclization of short chains. Subsequent chain elongation leads to the formation of cycles of higher molecular weight, particularly in cyclohexane and under bulk conditions. The formation of non‐cyclic byproducts is common in all the systems investigated. Low molecular weight cyclic chains (Mn = 0.7 kDa, Ð = 1.1) of high topological purity were successfully isolated by preparative gel permeation chromatography. By using a click scavenging protocol, the non‐cyclic byproducts were eliminated from the high molecular weight fraction (Mn = 3 kDa, Ð = 1.3) generating pure cyclic chains. Mechanistic investigation using density functional theory calculations was performed on the formation of zwitterionic intermediates and the transfer reaction to the monomer, which notably affects chain growth by the attack of the glycidyl oxygen of the monomer on the growing chain.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Izu2024,

title = {Reverse intersystem crossing mechanisms in doped triangulenes},

author = {Asier E. Izu and Jon M. Matxain and David Casanova},

doi = {10.1039/d4cp00304g},

issn = {1463-9084},

year  = {2024},

date = {2024-04-17},

journal = {Phys. Chem. Chem. Phys.},

volume = {26},

number = {15},

pages = {11459--11468},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Electronic structure calculations suggest that reverse intersystem crossing in B and N-doped triangulenes can occur via both direct (spin–orbit coupling) and mediated (spin–vibronic coupling) mechanisms.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GómezUrreizti2024,

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},

doi = {10.1016/j.mtchem.2024.101993},

issn = {2468-5194},

year  = {2024},

date = {2024-04-00},

journal = {Materials Today Chemistry},

volume = {37},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Matxain2023,

title = {Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals},

author = {Jon M. Matxain and Miguel A. Huertos},

doi = {10.1002/cctc.202300962},

issn = {1867-3899},

year  = {2023},

date = {2023-12-19},

journal = {ChemCatChem},

volume = {15},

number = {24},

publisher = {Wiley},

abstract = {AbstractHydrogen tunneling is a type of quantum tunneling in which a hydrogen atom passes through a potential barrier without reaching the transition state governed by classical mechanics. The participation of hydrogen tunneling in a chemical reaction (stoichiometric or catalytic) can result in the formation of products that without this phenomenon would be impossible to achieve or would be formed in a very slow way. This concept paper aims to review some of the most representative examples of transition‐metal mediated chemical reactions involving hydrogen tunneling. The experimental tools to determine the possibility of the participation of quantum tunneling in a chemical reaction are presented. In addition, the theoretical methods that have been developed to calculate the effect of quantum tunneling on chemical reactions are discussed. Finally, from a personal perspective, the steps to be taken in order to predict and implement this phenomenon are proposed.},

keywords = {Catalysis, Inorganic Chemistry, Organic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Prieto-Pascual2023,

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},

doi = {10.1021/acs.organomet.3c00324},

issn = {1520-6041},

year  = {2023},

date = {2023-10-23},

journal = {Organometallics},

volume = {42},

number = {20},

pages = {2991--2998},

publisher = {American Chemical Society (ACS)},

keywords = {Inorganic Chemistry, Organic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Dalmau2023,

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},

doi = {10.1021/acs.inorgchem.3c00601},

issn = {1520-510X},

year  = {2023},

date = {2023-06-26},

journal = {Inorg. Chem.},

volume = {62},

number = {25},

pages = {9792--9806},

publisher = {American Chemical Society (ACS)},

keywords = {Inorganic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

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},

url = {<Go to ISI>://WOS:000882059200001},

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

note = {Telleria-Allika, Xabier Mercero, Jose M. Ugalde, Jesus M. Lopez, Xabier Matxain, Jon M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN338,

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},

url = {<Go to ISI>://WOS:000832624500001},

doi = {10.1002/anie.202204558},

issn = {1433-7851},

year  = {2022},

date = {2022-01-01},

journal = {Angewandte Chemie-International Edition},

volume = {61},

number = {36},

note = {Almenara, Naroa Garralda, Maria A. Lopez, Xabier Matxain, Jon M. Freixa, Zoraida Huertos, Miguel A. 

Huertos, Miguel A/K-4242-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Freixa, Zoraida/K-4294-2014 

Huertos, Miguel A/0000-0002-5315-5642; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; GARRALDA HUALDE, MARIA ANGELES/0000-0001-6058-0412; Freixa, Zoraida/0000-0002-2044-2725 

1521-3773},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN404,

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},

url = {<Go to ISI>://WOS:000796768400001},

doi = {10.1002/adsc.202200234},

issn = {1615-4150},

year  = {2022},

date = {2022-01-01},

journal = {Advanced Synthesis & Catalysis},

volume = {364},

number = {12},

pages = {2072-2079},

note = {Andrade-Sampedro, Paula Matxain, Jon M. Correa, Arkaitz 

Correa, Arkaitz/GQH-5958-2022; Correa, Arkaitz/B-4620-2014; Correa, Arkaitz/K-5787-2019; Matxain, Jon M./J-8184-2014 

Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Andrade-Sampedro, Paula/0000-0002-6643-1052; Matxain, Jon M./0000-0002-6342-0649 

1615-4169},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN405,

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},

url = {<Go to ISI>://WOS:000779641000001},

doi = {10.3389/fmats.2022.859482},

issn = {2296-8016},

year  = {2022},

date = {2022-01-01},

journal = {Frontiers in Materials},

volume = {9},

note = {Irigoyen, Mikel Matxain, Jon M. Ruiperez, Fernando 

Matxain, Jon M./J-8184-2014 

Matxain, Jon M./0000-0002-6342-0649},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN406,

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},

url = {<Go to ISI>://WOS:000776518000001},

doi = {10.1021/acs.jpclett.1c04242},

issn = {1948-7185},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {13},

number = {10},

pages = {2264-2272},

note = {Rogolino, Andrea Claes, Nathalie Cizaurre, Judit Marauri, Aimar Jumbo-Nogales, Alba Lawera, Zuzanna Kruse, Joscha Sanroman-Iglesias, Maria Zarketa, Ibai Calvo, Unai Jimenez-Izal, Elisa Rakovich, Yury P. Bals, Sara Matxain, Jon M. Grzelczak, Marek 

Jimenez-Izal, Elisa/AAB-1990-2019; Matxain, Jon M./J-8184-2014 

Jumbo Nogales, Alba Maria/0000-0002-8556-2891; Kruse, Joscha/0000-0001-9123-2437; Rogolino, Andrea/0000-0001-7632-0658; Matxain, Jon M./0000-0002-6342-0649; Lawera, Zuzanna/0000-0003-4571-8457; Jimenez-Izal, Elisa/0000-0003-1127-2100; Claes, Nathalie/0000-0001-6475-0204},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN336,

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},

url = {<Go to ISI>://WOS:000880314100003},

doi = {10.1063/5.0112413},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {157},

number = {17},

note = {Telleria-Allika, Xabier Azor, Miguel Escobar Francois, Gregoire Bendazzoli, Gian Luigi Matxain, Jon M. Lopez, Xabier Evangelisti, Stefano Berger, J. Arjan 

Berger, Arjan/N-2277-2015; Matxain, Jon M./J-8184-2014 

Berger, Arjan/0000-0002-4823-520X; Escobar Azor, Miguel/0000-0002-8090-0820; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN339,

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},

url = {<Go to ISI>://WOS:000969776600005},

doi = {10.1063/5.0088784},

year  = {2022},

date = {2022-01-01},

journal = {Aip Advances},

volume = {12},

number = {7},

note = {Telleria-Allika, Xabier Mercero, Jose M. Lopez, Xabier Matxain, Jon M. 

Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010; , xabier/G-5690-2015 

Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685; , xabier/0000-0002-2711-3588 

2158-3226},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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},

url = {<Go to ISI>://WOS:000624031900001},

issn = {0947-6539},

year  = {2021},

date = {2021-01-01},

journal = {Chemistry-a European Journal},

volume = {27},

number = {18},

pages = {5782-5789},

note = {Andrade-Sampedro, Paula Matxain, Jon M. Correa, Arkaitz 

Correa, Arkaitz/K-5787-2019; Correa, Arkaitz/B-4620-2014; Correa, Arkaitz/GQH-5958-2022; Matxain, Jon M./J-8184-2014 

Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Andrade-Sampedro, Paula/0000-0002-6643-1052; Matxain, Jon M./0000-0002-6342-0649 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN409,

title = {Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials},

author = {M. Galdeano and F. Ruiperez and J. M. Matxain},

url = {<Go to ISI>://WOS:000655156500001},

doi = {10.3390/polym13101573},

year  = {2021},

date = {2021-01-01},

journal = {Polymers},

volume = {13},

number = {10},

note = {Galdeano, Maialen Ruiperez, Fernando Matxain, Jon M. 

; Matxain, Jon M./J-8184-2014 

Galdeano Fraile, Maialen/0000-0001-8814-5359; Matxain, Jon M./0000-0002-6342-0649 

2073-4360},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN408,

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},

url = {<Go to ISI>://WOS:000670306400040},

doi = {10.1021/acsomega.1c02016},

issn = {2470-1343},

year  = {2021},

date = {2021-01-01},

journal = {Acs Omega},

volume = {6},

number = {25},

pages = {16612-16622},

note = {Jimenez-Izal, Elisa Ortiz de Luzuriaga, Iker Ramos-Cordoba, Eloy Matxain, Jon M. 

Ramos-Cordoba, Eloy/D-2830-2013; Jimenez-Izal, Elisa/AAB-1990-2019; Ortiz de Luzuriaga, Iker/A-8392-2019; Matxain, Jon M./J-8184-2014 

Ramos-Cordoba, Eloy/0000-0002-6558-7821; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Matxain, Jon M./0000-0002-6342-0649; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN407,

title = {Computational approach to (ZnS)i nanoclusters in ionic liquids},

author = {J. Zubeltzu and J. M. Matxain and E. Rezabal},

url = {<Go to ISI>://WOS:000685537800014},

doi = {10.1103/PhysRevE.104.024604},

issn = {2470-0045},

year  = {2021},

date = {2021-01-01},

journal = {Physical Review E},

volume = {104},

number = {2},

note = {Zubeltzu, Jon Matxain, Jon M. Rezabal, Elixabete 

; Matxain, Jon M./J-8184-2014 

Zubeltzu, Jon/0000-0003-0659-2978; Matxain, Jon M./0000-0002-6342-0649 

2470-0053},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN411,

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},

url = {<Go to ISI>://WOS:000582579900025},

doi = {10.1021/acs.joc.0c01816},

issn = {0022-3263},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Organic Chemistry},

volume = {85},

number = {20},

pages = {13133-13140},

note = {Andrade-Sampedro, Paula Correa, Arkaitz Matxain, Jon M. 

Correa, Arkaitz/GQH-5958-2022; Correa, Arkaitz/K-5787-2019; Correa, Arkaitz/B-4620-2014; Matxain, Jon M./J-8184-2014 

Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Andrade-Sampedro, Paula/0000-0002-6643-1052; Matxain, Jon M./0000-0002-6342-0649 

1520-6904},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN413,

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},

url = {<Go to ISI>://WOS:000529146900013},

doi = {10.1021/acs.organomet.0c00032},

issn = {0276-7333},

year  = {2020},

date = {2020-01-01},

journal = {Organometallics},

volume = {39},

number = {8},

pages = {1238-1248},

note = {San Nacianceno, Virginia Garralda, Maria A. Matxain, Jon M. Freixa, Zoraida 

; Matxain, Jon M./J-8184-2014; Freixa, Zoraida/K-4294-2014 

GARRALDA HUALDE, MARIA ANGELES/0000-0001-6058-0412; Matxain, Jon M./0000-0002-6342-0649; Freixa, Zoraida/0000-0002-2044-2725 

1520-6041},

keywords = {},

pubstate = {published},

tppubtype = {article}

}