{"id":4030,"date":"2011-12-20T12:20:30","date_gmt":"2011-12-20T10:20:30","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=4030"},"modified":"2018-02-21T19:41:47","modified_gmt":"2018-02-21T17:41:47","slug":"2012","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2012\/","title":{"rendered":"2012"},"content":{"rendered":"

247<\/strong>. I. Alkorta, S. J. Grabowski, “Preface: Non covalent interactions<\/em>“, Computational and Theoretical Chemistry, vol.998, p.1 (2012),\u00a0 DOI: \/10.1016\/j.comptc.2012.07.025<\/a><\/p>\n

246<\/strong>. E. Jimenez-Izal, F. Chiatti, M. Corno, A. Rimola, and P.\u00a0Ugliengo, “Glycine Adsorption at Nonstoichiometric (010)\u00a0Hydroxyapatite Surfaces: A B3LYP Study<\/em>“, The Journal of Physical Chemistry C, vol.116, iss.27, p.14561-14567, (2012) .\u00a0DOI: 10.1021\/jp304473p<\/a><\/p>\n

245<\/strong>. A. C. Castro\u00a0,\u00a0\u00a0G. Mart\u00ednez-Guajardo\u00a0,\u00a0\u00a0T. Johnson\u00a0,\u00a0J. M. Ugalde\u00a0,\u00a0\u00a0Y. Wu\u00a0,\u00a0\u00a0J. M. Mercero,\u00a0\u00a0T. Heine,\u00a0\u00a0K. J. Donald\u00a0and\u00a0G. Merino, “CBe5<\/sub><\/small>E\u2212<\/sup><\/small>\u00a0(E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters<\/em>“, Physical Chemistry Chemical Physics, vol.14, p.14764-14768, (2012) .\u00a0DOI: 10.1039\/C2CP40839B<\/a><\/p>\n

244<\/strong>. S. J. Grabowski, “Non-covalent interactions in\u00a0NH4<\/sub>+<\/sup>…(C2<\/sub>H2<\/sub>)n<\/sub>\u00a0ammonium cation\u2013acetylene clusters<\/em>“, Computational and Theoretical Chemistry, vol.992, p.70-77, (2012) . DOI: 10.1016\/j.comptc.2012.05.006<\/a><\/p>\n

243<\/strong>. J. Wang, Y. Wang, J. M. Ugalde, “Electron-pair density decomposition for core-valence separable systems<\/em>“, Journal of Computational Chemistry, vol.33, iss.28, p.2243-2249, (2012) . DOI: 10.1002\/jcc.23059<\/a><\/p>\n

242<\/strong>. F. Ruip\u00e9rez, J.I. Mujika, J.M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)<\/em>“, Journal of Inorganic Biochemistry, vol.117, p.118-123, (2012) . DOI: 10.1016\/j.jinorgbio.2012.09.008<\/a><\/p>\n

241<\/strong>. J. I. Mujika, B. Escribano, E. Akhmatskaya, J. M. Ugalde, X. Lopez, “Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release<\/em>“, Biochemistry, vol.51, iss.35, p.7017-7027, (2012) . DOI: 10.1021\/bi300584p<\/a><\/p>\n

240<\/strong>. J. M. Azpiroz, I. Infante, X. Lopez, J. M. Ugalde, F. De Angelis, “A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures<\/em>“, Journal of Materials Chemistry, vol.22, iss.40, p.21453-21465, (2012) . DOI: 10.1039\/C2JM33744D<\/a><\/p>\n

239<\/strong>. A. Heidenreich, I. Infante, J. M Ugalde, “Ion energetics in electron-rich nanoplasmas<\/em>“, New Journal of Physics, vol.14, iss.7, p.075017, (2012) . DOI: 10.1088\/1367-2630\/14\/7\/075017<\/a><\/p>\n

238<\/strong>. X. Lopez, F. Ruip\u00e9rez, 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<\/em>“, Journal of Chemical Theory and Computation, vol.8, iss.8, p.2646-2652, (2012) . DOI: 10.1021\/ct300414t<\/a><\/p>\n

237<\/strong>. Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS<\/em>“, Physical Chemistry Chemical Physics, vol.14, iss.27, p.9676-9682, (2012) . DOI: 10.1039\/C2CP41273J<\/a><\/p>\n

236<\/strong>. S. M. Huber, E. Jimenez-Izal, J. M. Ugalde, I. Infante, “Unexpected trends in halogen-bond based noncovalent adducts<\/em>“, Chemical Communications, vol.48, iss.62, p.7708-7710, (2012) .\u00a0DOI: 10.1039\/C2CC33304J<\/a><\/p>\n

235<\/strong>. J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde, “The Nature of Chemical Bonds from PNOF5 Calculations<\/em>“, ChemPhysChem, vol.13, iss.9, p.2297-2303, (2012) . DOI: 10.1002\/cphc.201200205<\/a><\/p>\n

234<\/strong>. S. J. Grabowski, R. Hoffmann, “Stabilizing H3<\/sub>–<\/sup>: Or Are We Stabilizing a Proton?<\/em>“, ChemPhysChem, vol.13, iss.9, p.2286-2288, (2012) . DOI: 10.1002\/cphc.201200182<\/a><\/p>\n

233<\/strong>. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “The extended Koopmans theorem: Vertical ionization potentials from natural orbital functional theory<\/em>“, The Journal of Chemical Physics, vol.136, iss.17, p.174116, (2012) . DOI: 10.1063\/1.4709769<\/a><\/p>\n

232<\/strong>. J. I. Mujika, J. M. Ugalde, X. Lopez, “Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution<\/em>“, Physical Chemistry Chemical Physics, vol.14, iss.36, p.12465-12475, (2012) . DOI: 10.1039\/C2CP40671C<\/a><\/p>\n

231<\/strong>. T. Heine, G. Merino, “What Is the Maximum Coordination Number in a Planar Structure?<\/em>“, Angewandte Chemie International Edition, vol.51, iss.18, p.4275-4276, (2012) . DOI: 10.1002\/anie.201201166<\/a><\/p>\n

230<\/strong>. E. Osorio, V. Villalobos, J. C. Santos, K. J. Donald, G. Merino, W. Tiznado, “Structure and stability of the Si4<\/sub>Lin<\/sub> (n=1-7) binary clusters<\/em>“, Chemical Physics Letters, vol.522, p.67-71, (2012) . DOI: 10.1016\/j.cplett.2011.11.078<\/a><\/p>\n

229<\/strong>. R. Islas, T. Heine, G. Merino, “The Induced Magnetic Field<\/em>“, Accounts of Chemical Research, vol.45, iss.2, p.215-228, (2012) . DOI: 10.1021\/ar200117a<\/a><\/p>\n

228<\/strong>. S. J. Grabowski, “QTAIM Characteristics of Halogen Bond and Related Interactions<\/em>“, The Journal of Physical Chemistry A, vol.116, iss.7, p.1838-1845, (2012) . DOI: 10.1021\/jp2109303<\/a><\/p>\n

227<\/strong>. E. V. Lude\u00f1a, L. Echevarr\u00eda, X. Lopez, J. M. Ugalde, “Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure<\/em>“, The Journal of Chemical Physics, vol.136, iss.8, p.084103, (2012) . DOI: 10.1063\/1.3682244<\/a><\/p>\n

226<\/strong>. J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, J. M. Ugalde, “sp3 Hybrid orbitals and ionization energies of methane from PNOF5<\/em>“, Chemical Physics Letters, vol.531, p.272-274, (2012) . DOI: 10.1016\/j.cplett.2012.02.041<\/a><\/p>\n

225<\/strong>. J. M. Azpiroz, X. Lopez, J. M. Ugalde, I. Infante, “Modeling Surface Passivation of ZnS Quantum Dots<\/em>“, The Journal of Physical Chemistry C, vol.116, iss.4, p.2740-2750, (2012) . DOI: 10.1021\/jp209863p<\/a><\/p>\n

224<\/strong>. J. I. Mujika, X. Lopez, A. J. Mulholland, “Mechanism of C-terminal intein cleavage in protein splicing from QM\/MM molecular dynamics simulations<\/em>“, Organic & Biomolecular Chemistry, vol.10, iss.6, p.1207-1218, (2012) . DOI: 10.1039\/C1OB06444D<\/a><\/p>\n

223<\/strong>. A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. M\u00e9ndez-Rojas, G. Merino, “Planar tetracoordinate carbon in CE4<\/sub>2-<\/sup> (E=Al,Tl) clusters<\/em>“, Chemical Physics Letters, vol.519-520, p.29-33, (2012) . DOI: 10.1016\/j.cplett.2011.11.030<\/a><\/p>\n

222<\/strong>. O. Lakuntza, J. M. Matxain, F. Ruip\u00e9rez, 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)]+<\/sup><\/em>“, Physical Chemistry Chemical Physics, vol.14, iss.26, p.9306-9310, (2012) .\u00a0DOI: 10.1039\/C2CP23502A<\/a><\/p>\n

221<\/strong>. K. R. Geethalakshmi, F. Ruip\u00e9rez, 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<\/em>“, Physical Chemistry Chemical Physics, vol.14, iss.24, p.8732-8741, (2012) .\u00a0DOI: 10.1039\/C2CP40898H<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

247. I. Alkorta, S. J. Grabowski, “Preface: Non covalent interactions“, Computational and Theoretical Chemistry, vol.998, p.1 (2012),\u00a0 DOI: \/10.1016\/j.comptc.2012.07.025 246. E. Jimenez-Izal, F. Chiatti, M. Corno, A. Rimola, and P.\u00a0Ugliengo, “Glycine Adsorption at Nonstoichiometric (010)\u00a0Hydroxyapatite Surfaces: A B3LYP Study“, The Journal of Physical Chemistry C, vol.116, iss.27, p.14561-14567, (2012) .\u00a0DOI: 10.1021\/jp304473p 245. A. C. Castro\u00a0,\u00a0\u00a0G. […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[68],"tags":[],"class_list":["post-4030","post","type-post","status-publish","format-standard","hentry","category-3_publications"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/4030","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=4030"}],"version-history":[{"count":63,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/4030\/revisions"}],"predecessor-version":[{"id":11328,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/4030\/revisions\/11328"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=4030"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=4030"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=4030"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}