{"id":3334,"date":"2011-04-05T17:54:01","date_gmt":"2011-04-05T15:54:01","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=3334"},"modified":"2018-02-21T19:42:03","modified_gmt":"2018-02-21T17:42:03","slug":"2011","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2011\/","title":{"rendered":"2011"},"content":{"rendered":"

220<\/strong>. J. M. Azpiroz, E. Mosconi, F. De Angelis, “Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties<\/em>“, The Journal of Physical Chemistry C, vol.115, iss.51, p.25219-25226, (2011) . DOI: 10.1021\/jp2083709<\/a><\/p>\n

219<\/strong>. S. J. Grabowski, “Halogen Bond and Its Counterparts: Bents Rule Explains the Formation of Nonbonding Interactions<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.44, p.12340-12347, (2011) . DOI: 10.1021\/jp205019s<\/a><\/p>\n

218<\/strong>. G. Mart\u00ednez-Guajardo, Z. G\u00f3mez-Saldoval, D. F. Jana, P. Calaminici, C. Corminboeuf, G. Merino, “Can an eight n-electron bare ring be planar?<\/em>“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20615-20619, (2011) . DOI: 10.1039\/c1cp22415h<\/a><\/p>\n

217<\/strong>. F. Feixas, J. Vandenbussche, P. Bultinck, E. Matito, M. Sol\u00e0, “Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds<\/em>“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20690-20703, (2011) . DOI: 10.1039\/C1CP22239B<\/a><\/p>\n

216<\/strong>. F. Feixas, E. Matito, J. Poater, M. Sol\u00e0, “Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.45, p.13104-13113, (2011) . DOI: 10.1021\/jp205152n<\/a><\/p>\n

215<\/strong>. F. Fuster, S. J. Grabowski, “Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.35, p.10078-10086, (2011) . DOI: 10.1021\/jp2056859<\/a><\/p>\n

214<\/strong>. S. Panigrahi, A. Bhattacharya, D. Bandyopadhyay, S. J. Grabowski, D. Bhattacharyya, S. Banerjee, “Wetting Property of the Edges of Monoatomic Step on Graphite: Frictional-Force Microscopy and ab Initio Quantum Chemical Studies<\/em>“, The Journal of Physical Chemistry C, vol.115, iss.30, p.14819-14826, (2011) . DOI: 10.1021\/jp2027466<\/a><\/p>\n

213<\/strong>. S. J. Grabowski, “Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.45, p.12789-12799, (2011) . DOI: 10.1021\/jp203908n<\/a><\/p>\n

212<\/strong>. L. Andrews, X. Wang, B. Liang, F. Ruip\u00e9rez, I. Infante, A. D. Raw, J. A. Ibers, “Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2<\/em>“, European Journal of Inorganic Chemistry, vol.2011, iss.28, p.4457-4463, (2011) . DOI: 10.1002\/ejic.201100561<\/a><\/p>\n

211<\/strong>. B. Vlaisavljevich, P. Mir, C. J. Cramer, L. Gagliardi, I. Infante, S. T. Liddle, “On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds<\/em>“, Chemistry – A European Journal, vol.17, iss.30, p.8424-8433, (2011) . DOI: 10.1002\/chem.201100774<\/a><\/p>\n

210<\/strong>. S. J. Grabowski, P. Lipkowski, “Characteristics of X-H\u00b7\u00b7\u00b7\u03c0 Interactions: Ab Initio and QTAIM Studies<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.18, p.4765-4773, (2011) . DOI: 10.1021\/jp2005327<\/a><\/p>\n

209<\/strong>. I. Alkorta, J. Elguero, M. Solimannejad, S. J. Grabowski, “Dihydrogen Bonding vs Metal\u2212\u03c3 Interaction in Complexes between H2<\/sub>and Metal Hydride”, The Journal of Physical Chemistry A, vol.115, iss.2, p.201-210, (2011) . DOI: 10.1021\/jp1100544<\/a><\/p>\n

208<\/strong>. J.I. Mujika, X. Lopez, E. Rezabal, R. Castillo, S. Marti, V. Moliner, J.M. Ugalde, “A QM\/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH<\/em>“, Journal of Inorganic Biochemistry, vol.105, iss.11, p.1446-1456, (2011) .\u00a0DOI: 10.1016\/j.jinorgbio.2011.07.019<\/a><\/p>\n

207<\/strong>. F. Ruip\u00e9rez, J. M. Ugalde, I Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF\/CASPT2 Study<\/em>“, Inorganic Chemistry, vol.50, iss.19, p.9219-9229, (2011) .\u00a0DOI: 10.1021\/ic200061h<\/a><\/p>\n

206<\/strong>. S. J. Grabowski, “What Is the Covalency of Hydrogen Bonding?<\/em>“, Chemical Reviews, vol.111, iss.4, p.2597-2625, (2011) . DOI: 10.1021\/cr800346f<\/a><\/p>\n

205<\/strong>. J. I. Mujika, F. Ruip\u00e9rez, I. Infante, J. M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion<\/em>“, The Journal of Physical Chemistry A, vol.115, iss.24, p.6717-6723, (2011) .\u00a0DOI: 10.1021\/jp203290b<\/a><\/p>\n

204<\/strong>. X. Lopez, M. Piris, J. M. Matxain, F. Ruip\u00e9rez, J. M. Ugalde, “Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study<\/em>“, ChemPhysChem, vol.12, iss.9, p.1673-1676, (2011) .\u00a0DOI: 10.1002\/cphc.201100190<\/a><\/p>\n

203<\/strong>. F. Ruip\u00e9rez, F. Aquilante, J. M. Ugalde, I. Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2<\/sub> Potential Energy Surface<\/em>“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021\/ct200048z<\/a><\/p>\n

202<\/strong>. E. V. Lude\u00f1a, L. Echevarr\u00eda, J. M. Ugalde, X. Lopez, A. Corella-Madue\u00f1o, “Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2<\/sub> molecule. I. Theoretical aspects<\/em>“, International Journal of Quantum Chemistry, vol.111, iss.7-8, p.1808-1818, (2011) . DOI: 10.1002\/qua.22818<\/a><\/p>\n

201<\/strong>. M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, J. M. Ugalde, “A natural orbital functional for multiconfigurational states<\/em>“, The Journal of Chemical Physics, vol.134, iss.16, p.164102, (2011) .\u00a0DOI: 10.1063\/1.3582792<\/a><\/p>\n

200<\/strong>. E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen, “Quantum chemical assessment of the binding energy of CuO+<\/em>“, The Journal of Chemical Physics, vol.134, iss.6, p.064304, (2011) .\u00a0DOI: 10.1063\/1.3537797<\/a><\/p>\n

199<\/strong>. A. Heidenreich, J. Jortner, “Kinetic energy distribution of multiply charged ions in Coulomb explosion of Xe clusters<\/em>“, The Journal of Chemical Physics, vol.134, iss.7, p.074315, (2011) .\u00a0DOI: 10.1063\/1.3521476<\/a><\/p>\n

198<\/strong>. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Thermal Stability of Endohedral First-Row Transition-Metal TM@Zni<\/sub>Si<\/sub> Structures, i=12,16<\/em>“, The Journal of Physical Chemistry C, vol.115, iss.16, p.7829-7835, (2011) .\u00a0DOI: 10.1021\/jp108640w<\/a><\/p>\n

197<\/strong>. X. Lopez, F. Ruip\u00e9rez, M. Piris, J. M. Matxain, J. M. Ugalde, “Diradicals and Diradicaloids in Natural Orbital Functional Theory<\/em>“, ChemPhysChem, vol.12, iss.6, p.1061-1065, (2011) .\u00a0DOI: 10.1002\/cphc.201100136<\/a><\/p>\n

196<\/strong>. J. I. Mujika, J. M. Ugalde, X. Lopez, “Computational evaluation of pKa<\/sub>\u00a0 for oxygenated side chain containing amino acids interacting with Aluminum<\/em>“, Theoretical Chemistry Accounts, vol.128, iss.4-6, p.477-484, (2011) .\u00a0DOI: 10.1007\/s00214-010-0807-6<\/a><\/p>\n

195<\/strong>. B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, L. Gagliardi, “How accurate are electronic structure methods for actinoid chemistry?<\/em>“, Theoretical Chemistry Accounts, vol.129, iss.3-5, p.657-666, (2011) .\u00a0DOI: 10.1007\/s00214-011-0913-0<\/a><\/p>\n

194<\/strong>. G. Mart\u00ednez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, G. Merino, “Unravelling phenomenon of internal rotation in B13<\/sub>+<\/sup> through chemical bonding analysis<\/em>“, Chemical Communications, vol.47, iss.22, p.6242-6244, (2011) .\u00a0DOI: 10.1039\/C1CC10821B<\/a><\/p>\n

193<\/strong>. J. M. Matxain, M. Piris, F. Ruip\u00e9rez, X. Lopez, J. M. Ugalde, “Homolytic molecular dissociation in natural orbital functional theory<\/em>“, Physical Chemistry Chemical Physics, vol.13, iss.45, p.20129-20135, (2011) .\u00a0DOI: 10.1039\/C1CP21696A<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

220. J. M. Azpiroz, E. Mosconi, F. De Angelis, “Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties“, The Journal of Physical Chemistry C, vol.115, iss.51, p.25219-25226, (2011) . DOI: 10.1021\/jp2083709 219. S. J. Grabowski, “Halogen Bond and Its Counterparts: Bents Rule Explains the Formation of Nonbonding Interactions“, The Journal of Physical Chemistry A, […]<\/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-3334","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\/3334","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=3334"}],"version-history":[{"count":33,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/3334\/revisions"}],"predecessor-version":[{"id":6209,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/3334\/revisions\/6209"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=3334"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=3334"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=3334"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}