{"id":5795,"date":"2012-12-20T09:54:30","date_gmt":"2012-12-20T07:54:30","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=5795"},"modified":"2018-02-21T19:41:29","modified_gmt":"2018-02-21T17:41:29","slug":"2013","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2013\/","title":{"rendered":"2013"},"content":{"rendered":"

279.<\/strong>\u00a0M. Piris, J. M. Matxain, X. Lopez, \u201cThe intrapair electron correlation in natural orbital functional theory<\/em>“, Journal of Chemical Physics vol.139, p.234109 (2013).\u00a0DOI: 10.1063\/1.4844075<\/a><\/p>\n

278<\/strong>.<\/strong> E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde \u201cSecond-Row Transition-Metal Doping of (Zni<\/sub>Si<\/sub>), i = 12, 16 Nanoclusters: Structural and Magnetic Properties<\/em>“, Computation, vol.1, iss.3, p. 31, (2013).\u00a0DOI: 10.3390\/computation1030031<\/a><\/p>\n

277<\/strong>. A. Heidenreich, I. Last, S. Ron, J. Jortner, \u201cConversion of laser energy to nuclear energy driven by Coulomb explosion\u00a0of nanostructures<\/em>“, Molecular Physics, vol.111, p. 2108, (2013).\u00a0DOI: 10.1080\/00268976.2013.788746<\/a><\/p>\n

276<\/strong>. I. Last, S. Ron, A. Heidenreich, J. Jortner, \u201cCoulomb explosion of nanodroplets drives the conversion of laser energy\u00a0to nuclear energy<\/em>“, High Power Laser Science and Engineering, vol.1, p. 69, (2013).\u00a0DOI: 10.1017\/hpl.2013.10<\/a><\/p>\n

275<\/strong>. C. Climent, D. Casanova, \u201cElectronic structure calculations for the study of D-\u03c0-A organic sensitizers: Exploring polythiophene linkers<\/em>“, Chemical Physics,\u00a0\u00a0vol.423, p. 157-166, (2013).\u00a0DOI: 10.1016\/j.chemphys.2013.07.006 <\/a><\/p>\n

274<\/strong>. A. Hassan, T. C. Dinadayalane, S. J. Grabowski, J. Leszczynski, \u201cStructural, Energetic, Spectroscopic and QTAIM Analyses of Cation-\u03c0 Interactions Involving Mono- and Bi-Cyclic Ring Fused Benzene Systems<\/em>“,\u00a0Physical Chemistry Chemical Physics, vol.15, pp. 20839-20856\u00a0(2013).\u00a0DOI: 10.1039\/C3CP53927J<\/a><\/p>\n

273<\/strong>. S. J. Grabowski, \u201c\u03c3-Hole Bond Versus Hydrogen Bond: From Tetravalent to Pentavalent N, P and As Atoms<\/em>“\u00a0<\/em>, Chemistry. A European Journal, vol.19, pp.14600-14611 (2013).\u00a0DOI: 10.1002\/chem.201302030<\/a><\/p>\n

272<\/strong>. M. Piris, \u201cInterpair electron correlation by second-order perturbative corrections to PNOF5″\u00a0<\/em>, The Journal of Chemical Physics, vol.139, iss.6, pp.064111-7, (2013). DOI: 10.1063\/1.4817946<\/wbr><\/a><\/p>\n

271.<\/strong> P. Gonz\u00e1lez-Navarrete, M. Calatayud, J. Andr\u00e9s, F. Ruip\u00e9rez, D. Roca-Sanju\u00e1n “Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr and Hf)<\/em>“, Journal of Physical Chemistry A, vol.117, iss.25, pp.5354-5364, (2013). DOI: 10.1021\/jp4033589<\/a><\/p>\n

270<\/strong>. O. Lakuntza, J. M. Matxain, F. Ruip\u00e9rez, J. M. Ugalde, P. B. Armentrout “Quantum chemical study of the reactions between Pd+\/Pt+ and H2O\/H2S<\/em>“, Chemistry – A European Journal, vol.19, iss.27, pp.8832-8838 (2013). DOI:\u00a010.1002\/chem.201300222<\/a><\/p>\n

269<\/strong>. S. M. Huber, J. Scanlon, E. Jimenez-Izal, J. M. Ugalde, I. Infante “On the directionality of halogen bonding<\/em>“, Physical Chemistry Chemical Physics, vol.15, pp.10350 (2013).\u00a0DOI: 10.1039\/C3CP50892G<\/a><\/p>\n

268<\/strong>. S. J. Grabowski “Dihydrogen bond and X\u2013H\u2026\u03c3 interaction as sub-classes of hydrogen bond<\/em>“, Journal of Physical Organic Chemistry, vol.26, iss.6, pp.452-459 (2013). DOI: 10.1002\/poc.3109<\/a><\/p>\n

267<\/strong>. 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<\/em>“, Physical Chemistry Chemical Physics, vol.15, pp.10996-11005 (2013). DOI: 10.1039\/C3CP51687C<\/a><\/p>\n

266<\/strong>. M. A. Garcia,\u00a0C. Vietz,\u00a0F. Ruip\u00e9rez,\u00a0M. D. Morse,\u00a0I. Infante\u00a0“Electronic spectroscopy and electronic structure of diatomic IrSi<\/em>“, Journal of Chemical Physics, vol.138, iss.15, p.154306 (2013).\u00a0 DOI: 10.1063\/1.4801328<\/a><\/p>\n

265<\/strong>. J. M. Matxain, F. Ruip\u00e9rez, 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<\/em>“, Journal of Chemical Physics, vol.138, iss.15, p.151102 (2013).\u00a0DOI: 10.1063\/1.4802585<\/a><\/p>\n

264<\/strong>. A. Kov\u00e1cs, I. Infante, L. Gagliardi “Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2<\/sub><\/em>“, Structural Chemistry, vol.24, iss.3, pp.917-925 (2013). DOI: 10.1007\/s11224-013-0251-z<\/a><\/p>\n

263<\/strong>. S. J. Grabowski “Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms<\/em>“, Physical Chemistry Chemical Physics, vol.15, p.7249 (2013). DOI: 10.1039\/C3CP50537E<\/a><\/p>\n

262<\/strong>. S. J. Grabowski, I. Alkorta, J. Elguero “Complexes Between Dihydrogen and Amine, Phosphine and Arsine Derivatives. Hydrogen Bond vs. Pnictogen Interaction<\/em>“, The Journal of Physical Chemistry A, vol.117, iss.15, p.3243 (2013). DOI: 10.1021\/jp4016933<\/a><\/p>\n

261<\/strong>. J. I. Mujika, J. Uranga, J. M. Matxain, “Computational Study on the Attack of\u00a0.<\/sup>OH Radicals on Aromatic Amino Acids<\/em>“, Chemistry – A European Journal, vol.19, pp.6862-6873 (2013).\u00a0DOI: 10.1002\/chem.201203862<\/a><\/p>\n

260<\/strong>. S. J. Grabowski, “Non-covalent interactions – QTAIM and NBO analysis<\/em>“, Journal of Molecular Modeling, vol.19, pp.4713-4721 (2013).\u00a0DOI: 10.1007\/s00894-012-1463-7<\/a><\/p>\n

259<\/strong>. J. I. Mujika, J. M. Matxain, “Theoretical study of the pH-dependent antioxidant properties of vitamin C<\/em>“, Journal of Molecular Modeling, \u00a0vol.19, iss.5, pp.1945 (2013).\u00a0DOI: 10.1007\/s00894-012-1465-5<\/a><\/p>\n

258<\/strong>. J. M. Matxain, F. Ruip\u00e9rez, M. Piris, “Computational study of Be2 using Piris natural orbital functionals<\/em>“, Journal of Molecular Modeling, vol.19, iss.5, pp.1967 (2013) .\u00a0DOI: 10.1007\/s00894-012-1548-3<\/a><\/p>\n

257<\/strong>. J. M. Azpiroz, D. Moreno, A. Ram\u00edrez-Manzanares, J. M. Ugalde, M. A. M\u00e9ndez-Rojas, G. Merino, “Heavy periodane<\/em>“, Journal of Molecular Modeling, vol.19, iss.5,\u00a0pp.1953\u00a0(2013) .\u00a0DOI: 10.1007\/s00894-012-1553-6<\/a><\/p>\n

256<\/strong>. S. J. Grabowski, “Cooperativity of hydrogen and halogen bond interactions<\/em>“, Theoretical Chemistry Accounts, vol.132, p.1347 (2013).\u00a0DOI: 10.1007\/s00214-013-1347-7<\/a><\/p>\n

255<\/strong>. F. Ruip\u00e9rez, G. Merino, J. M. Ugalde, I. Infante, “Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU<\/em>“, Inorganic Chemistry, \u00a0vol.52, iss.6 p.2838-2843 (2013).\u00a0DOI: 10.1021\/ic301657c<\/a><\/p>\n

254<\/strong>. B. Escribano, E. Akhmatskaya, J. I. Mujika, “Combining stochastic and deterministic approaches within high efficiency molecular simulations<\/em>“, Central European Journal of Mathematics, vol.11, iss.4, p.787-799 (2013). DOI:\u00a010.2478\/s11533-012-0164-x<\/a><\/p>\n

253<\/strong>. R. W. G\u00f3ra, M. Maj and S. J. Grabowski, “Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization<\/em>“, Physical Chemistry Chemical Physics, vol.15, p.2514-2522\u00a0(2013).\u00a0DOI: 10.1039\/c2cp43562d<\/a><\/p>\n

252<\/strong>. M. Piris, “A natural orbital functional based on an explicit approach of the two-electron cumulant<\/em>“, International Journal of Quantum Chemistry, vol.113, iss.5, p.620-630, (2013) .\u00a0DOI: 10.1002\/qua.24020<\/a><\/p>\n

251<\/strong>. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde “The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)<\/em>“, Theor. Chem. Acc., vol.132, p.1298, (2013) .\u00a0DOI: 10.1007\/s00214-012-1298-4<\/a><\/p>\n

250<\/strong>. F. Ruip\u00e9rez, M. Piris, J. M Ugalde and J. M. Matxain “The natural orbital functional theory of the bonding in Cr2<\/sub>, Mo2<\/sub> and W2<\/sub><\/em>“, Physical Chemistry Chemical Physics, vol.15, p.2055-2062, (2013) .\u00a0DOI: 10.1039\/C2CP43559D<\/a><\/p>\n

249<\/strong>. M. Piris, “Bounds on the PNOF5 natural geminal occupation numbers<\/em>“, Computational and Theoretical Chemistry, vol.1003, p.123-126 (2013) .\u00a0DOI: 10.1016\/j.comptc.2012.07.016<\/a><\/p>\n

248<\/strong>. E. Rezabal, F. Ruip\u00e9rez, J. M. Ugalde “Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations<\/em>“, Physical Chemistry Chemical Physics, vol.15, p.1148-1153, (2013) . DOI: 10.1039\/c2cp43544f<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

279.\u00a0M. Piris, J. M. Matxain, X. Lopez, \u201cThe intrapair electron correlation in natural orbital functional theory“, Journal of Chemical Physics vol.139, p.234109 (2013).\u00a0DOI: 10.1063\/1.4844075 278. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde \u201cSecond-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties“, Computation, vol.1, iss.3, p. 31, (2013).\u00a0DOI: […]<\/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-5795","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\/5795","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=5795"}],"version-history":[{"count":92,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/5795\/revisions"}],"predecessor-version":[{"id":10242,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/5795\/revisions\/10242"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=5795"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=5795"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=5795"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}