Search Results - "Matxain, Jon M."

Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots by Vallan, Lorenzo, Urriolabeitia, Esteban P, Ruipérez, Fernando, Matxain, Jon M, Canton-Vitoria, Ruben, Tagmatarchis, Nikos, Benito, Ana M, Maser, Wolfgang K

“…The emission of a bright blue fluorescence is a unique feature common to the vast variety of polymer carbon dots (CDs) prepared from carboxylic acid and amine…”
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On the Mechanism of Cross-Dehydrogenative Couplings between N -aryl Glycinates and Indoles: A Computational Study by Andrade-Sampedro, Paula, Correa, Arkaitz, Matxain, Jon M

“…Despite the widespread use of cross-dehydrogenative couplings in modern organic synthesis, mechanistic studies are still rare in the literature and those…”
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Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies by Dalmau, David, Crespo, Olga, Matxain, Jon M., Urriolabeitia, Esteban P.

“…Weakly fluorescent (Z)-4-arylidene-5-(4H)-oxazolones (1), ΦPL < 0.1%, containing a variety of conjugated aromatic fragments and/or charged arylidene moieties,…”
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Proton-responsive Ruthenium(II) Catalysts for the Solvolysis of Ammonia-Borane by San Nacianceno, Virginia, Garralda, María A, Matxain, Jon M, Freixa, Zoraida

“…Two water-soluble ruthenium­(II) complexes (1 and 2) containing the proton-responsive 6,6′-dihydroxy-2,2′-bipyridine (dhbp) ligand were studied as precatalysts…”
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Plasmonic Resonances in the Al13 – Cluster: Quantification and Origin of Exciton Collectivity by Casanova, David, Matxain, Jon M, Ugalde, Jesus M

“…Recently, plasmonic resonances in molecules, clusters, and nanostructures have gathered a lot of attention for their potential range of applicability. Unlike…”
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Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks by San Sebastian, Eider, Cepeda, Javier, Huizi-Rayo, Uxua, Terenzi, Alessio, Finkelstein-Shapiro, Daniel, Padro, Daniel, Santos, Jose Ignacio, Matxain, Jon M, Ugalde, Jesus M, Mujica, Vladimiro

“…We report herein on a NMR-based enantiospecific response for a family of optically active metal–organic frameworks. Cross-polarization of the 1H–13C couple was…”
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Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials by Galdeano, Maialen, Ruipérez, Fernando, Matxain, Jon M.

“…In recent years, responsive materials including dynamic bonds have been widely acclaimed due to their expectation to pilot advanced materials. Within these…”
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Building machine learning assisted phase diagrams: Three chemically relevant examples by Telleria-Allika, Xabier, Mercero, Jose M., Lopez, Xabier, Matxain, Jon M.

“…In this work, we present a systematic procedure to build phase diagrams for chemically relevant properties by the use of a semi-supervised machine learning…”
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Evidence of high OH radical quenching efficiency by vitamin B6 by Matxain, Jon M, Padro, Daniel, Ristilä, Mikael, Strid, Ake, Eriksson, Leif A

“…Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are of the utmost importance in the living cell. The antioxidative…”
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Quantum chemical assessment of the binding energy of CuO by Rezabal, Elixabete, Gauss, Jürgen, Matxain, Jon M, Berger, Robert, Diefenbach, Martin, Holthausen, Max C

“…We present a detailed theoretical investigation on the dissociation energy of CuO(+), carried out by means of coupled cluster theory, the multireference…”
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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 by Lopez, Xabier, Ruipérez, Fernando, Piris, Mario, Matxain, Jon M, Matito, Eduard, Ugalde, Jesus M

“…Radical formation through hydrogen abstraction and C–C and O–O homolytic bond cleavage from selected molecules is investigated by use of natural orbital…”
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Role of Dispersion Interactions in Endohedral TM@(ZnS)12 Structures by Jimenez-Izal, Elisa, Ortiz de Luzuriaga, Iker, Ramos-Cordoba, Eloy, Matxain, Jon M

“…II–VI semiconducting materials are gaining attention due to their optoelectronic properties. Moreover, the addition of transition metals, TMs, might give them…”
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Resonance Structures of the Amide Bond: The Advantages of Planarity by Mujika, Jon I., Matxain, Jon M., Eriksson, Leif A., Lopez, Xabier

“…Delocalization indexes based on magnitudes derived from electron‐pair densities are demonstrated to be useful indicators of electron resonance in amides. These…”
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Mechanism of Photoinduced Decomposition of Ketoprofen by Musa, Klefah A. K, Matxain, Jon M, Eriksson, Leif A

“…UV-induced decarboxylation of the NSAID ketoprofen, followed by activation of molecular oxygen or formation of a decarboxylated peroxide adduct, is explored…”
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Diradicals and Diradicaloids in Natural Orbital Functional Theory by Lopez, Xabier, Ruipérez, Fernando, Piris, Mario, Matxain, Jon M., Ugalde, Jesus M.

“…Natural orbital functional (NOF) theory in its PNOF3 and PNOF4 implementations is used to investigate the electronic structure and energetics of selected…”
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Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study by Lopez, Xabier, Piris, Mario, Matxain, Jon M., Ruipérez, Fernando, Ugalde, Jesus M.

“…Natural orbital functional theory (NOFT) in its PNOF3 and PNOF4 implementations is used to investigate the potential energy surface (PES) of ethylene torsion…”
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Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters by Matxain, Jon M., Piris, Mario, Lopez, Xabier, Ugalde, Jesus M.

“…Caught in a cage! Bare Zn12S12 and endrohedral X§Zn12S12–Y§Zn12S12 in the square‐faces‐square orientation (X=Na, K (red); Y=Cl, Br (blue)) have been fully…”
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Ru‐Catalyzed C−H Hydroxylation of Tyrosine‐Containing Di‐ and Tripeptides toward the Assembly of L‐DOPA Derivatives by Andrade‐Sampedro, Paula, Matxain, Jon M., Correa, Arkaitz

“…The development of catalytic tools for the late‐stage modification of amino acids within a peptide framework is a challenging task of capital importance…”
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Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals by Matxain, Jon M., Huertos, Miguel A.

“…Hydrogen tunneling is a type of quantum tunneling in which a hydrogen atom passes through a potential barrier without reaching the transition state governed by…”
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Electronic Excitation Energies of ZniOi Clusters by MATXAIN, Jon M., MERCERO, Jose M., FOWLER, Joseph E., UGALDE, Jesus M.

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