{"id":466,"date":"2010-07-12T23:42:42","date_gmt":"2010-07-12T21:42:42","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/wordpress\/?p=466"},"modified":"2018-02-21T19:42:21","modified_gmt":"2018-02-21T17:42:21","slug":"2008-2010","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2008-2010\/","title":{"rendered":"2008-2010"},"content":{"rendered":"

192<\/strong>. O. Lakuntza, J. M. Matxain, J. M. Ugalde, “Quantum Chemical Study of the Reaction between Ni+<\/sup> and H2<\/sub>S<\/em>“, ChemPhysChem, vol.11, iss.14, p.3172-3178, (2010) . DOI: 10.1002\/cphc.200901020<\/a><\/p>\n

191<\/strong>. J.M. Matxain, M. Piris, X. Lopez, J.M. Ugalde, “Complete basis set limit extrapolation calculations with PNOF3<\/em>“, Chemical Physics Letters, vol.499, iss.1-3, p.164-167, (2010) . DOI: 10.1016\/j.cplett.2010.09.004<\/a><\/p>\n

190<\/strong>. E. Formoso, J. M. Matxain, X. Lopez, D. M. York, “Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease ACpA and Transition State-like Complexes<\/em>“, The Journal of Physical Chemistry B, vol.114, iss.21, p.7371-7382, (2010) . DOI: 10.1021\/jp909004y<\/a><\/p>\n

189<\/strong>. V. V. Karasiev, X. Lopez, J. M. Ugalde, E. V. Lude\u00f1a, “Kinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics”, International Journal of Modern Physics B, vol.24, iss.25-26, p.5139-5151, (2010) . DOI: 10.1142\/S0217979210057274<\/a><\/p>\n

188<\/strong>. Andreas Heidenreich, Joshua Jortner, “Effects of The Nanoplasma Electrons on Coulomb Explosion of Xenon Clusters<\/em>“, The Journal of Physical Chemistry C, vol.114, iss.48, p.20636-20647, (2010) . DOI: 10.1021\/jp105291u<\/a><\/p>\n

187<\/strong>. B. Bankiewicz, S. Wojtulewski, S. J. Grabowski, “Intramolecular Double Proton Transfer from 2-Hydroxy-2-iminoacetic Acid to 2-Amino-2-oxoacetic Acid<\/em>“, The Journal of Organic Chemistry, vol.75, iss.5, p.1419-1426, (2010) . DOI: 10.1021\/jo9022414<\/a><\/p>\n

186<\/strong>. M. Domaga\u0142a, S. J. Grabowski, “Hydrocarbons as proton donors in CH\u22efN and CH\u22ef<\/em>S hydrogen bonds<\/em>“, Chemical Physics, vol.367, iss.1, p.1-6, (2010) . DOI: 10.1016\/j.chemphys.2009.10.018<\/a><\/p>\n

185<\/strong>. I. Infante, A. Kovacs, G. La Macchia, A. Rehaman M. Shahi, J. K. Gibson, L. Gagliardi, “Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment<\/em>“, The Journal of Physical Chemistry A, vol.114, iss.19, p.6007-6015, (2010) . DOI: 10.1021\/jp1016328<\/a><\/p>\n

184<\/strong>. A. T. Dubis, M. Domaga\u0142a, S. J. Grabowski, “Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones<\/em>“, New Journal of Chemistry, vol.34, iss.3, p.556-566, (2010) . DOI: 10.1039\/B9NJ00507B<\/a><\/p>\n

183<\/strong>. B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, I. Infante, “U and P4<\/sub>\u00a0Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation<\/em>“, Inorganic Chemistry, vol.49, iss.20, p.9230-9235, (2010) . DOI: 10.1021\/ic100407e<\/a><\/p>\n

182<\/strong>. I. Infante, L. Andrews, X. Wang, L. Gagliardi, “Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case<\/em>“, Chemistry – A European Journal, vol.16, iss.43, p.12804-12807, (2010) . DOI: 10.1002\/chem.201002549<\/a><\/p>\n

181<\/strong>. J. M. Matxain, M. Piris, X. Lopez, J. M. Ugalde, “Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters”, Chemistry – A European Journal, vol.15, iss.20, p.5138-5144, (2009) .\u00a0DOI: 10.1002\/chem.200802472<\/a><\/p>\n

180<\/strong>. J. M. Matxain, D. Padro, M. Ristil\u00e4, A. Strid, L. A. Eriksson, “Evidence of High \u2022OH Radical Quenching Efficiency by Vitamin\u00a0B<\/em>6<\/sub>“, The Journal of Physical Chemistry B, vol.113, iss.29, p.9629-9632, (2009) .\u00a0DOI: 10.1021\/jp903023c<\/a><\/p>\n

179<\/strong>. J. I. Mujika, X. Lopez, A. J. Mulholland, “Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission<\/em>“, The Journal of Physical Chemistry B, vol.113, iss.16, p.5607-5616, (2009) . DOI: 10.1021\/jp808911p<\/a><\/p>\n

178<\/strong>. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communication: The role of the positivity N-representability conditions in natural orbital functional theory<\/em>“, The Journal of Chemical Physics, vol.133, iss.11, p.111101, (2010) .\u00a0DOI: 10.1063\/1.3481578<\/a><\/div>\n
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177<\/strong>. S. J. Grabowski, J. M. Ugalde, “Ab initio calculations on\u00a0C6<\/sub>H6<\/sub>\u00b7\u00b7\u00b7(HF)n\u00a0<\/em><\/sub>clusters\u00a0\u2014\u00a0X\u2013H\u00b7\u00b7\u00b7\u03c0\u00a0hydrogen\u00a0bond”, Canadian Journal of Chemistry, vol.88, iss.8, p.769-778, (2010) .\u00a0DOI: 10.1139\/V10-031<\/a><\/div>\n

176<\/strong>. J. Larrucea, E. Rezabal, T. Marino, N. Russo, J. M. Ugalde, “Ab Initio Study of Microsolvated Al3+<\/sup>\u2212Aromatic Amino Acid Complexes”, The Journal of Physical Chemistry B, vol.114, iss.27, p.9017-9022, (2010) .\u00a0DOI: 10.1021\/jp101874p<\/a><\/p>\n

175<\/strong>. S. J. Grabowski, J. M. Ugalde, “Bond Paths Show Preferable Interactions:\u00a0Ab Initio and QTAIM Studies on the X\u2212H\u00b7\u00b7\u00b7\u03c0 Hydrogen Bond<\/em>“, The Journal of Physical Chemistry A, vol.114, iss.26, p.7223-7229, (2010) .\u00a0DOI: 10.1021\/jp103047p<\/a><\/p>\n

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174<\/strong>. S. J. Grabowski, J. M. Ugalde, “High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers<\/em>“, Chemical Physics Letters, vol.493, iss.1-3, p.37-44, (2010) .\u00a0DOI: 10.1016\/j.cplett.2010.05.008<\/a><\/p>\n<\/div>\n<\/div>\n

173<\/strong>. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Erratum:\u00a0Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer [J. Chem. Phys. 128, 194315 (2008)]<\/em>“, The Journal of Chemical Physics, vol.132, iss.13, p.39901, (2008) .\u00a0DOI: 10.1063\/1.3372793<\/a><\/p>\n

172<\/strong>. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Structure and Stability of the Endohedrally Doped (X@Cdi<\/em><\/sub>Si<\/em><\/sub>)i<\/em>=4,9,12,15,16<\/sub>q<\/em>=0,\u00b11<\/sup>, X = Na, K, Cl, Br, Nanoclusters”, The Journal of Physical Chemistry C, vol.114, iss.6, p.2476-2483, (2010) .\u00a0DOI: 10.1021\/jp909357c<\/a><\/em><\/p>\n

171<\/strong>. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communications: Accurate description of atoms and molecules by natural orbital functional theory<\/em>“, The Journal of Chemical Physics, vol.132, iss.3, p.031103, (2010) .\u00a0DOI: 10.1063\/1.3298694<\/a><\/p>\n

170<\/strong>. X. Lopez, M. Piris, J. M. Matxain, J. M. Ugalde, “Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study<\/em>“, Physical Chemistry Chemical Physics, vol.12, iss.40, p.12931-[], (2010) .\u00a0DOI: 10.1039\/C003379K<\/a><\/p>\n

169<\/strong>. G. Gonz\u00e1lez, J. M. Ugalde, J. C. de la Cal, J. M. Asua, “Synthesis of Cationic Polyelectrolytes by Inverse Microemulsion Polymerization<\/em>“, Macromolecular Rapid Communications, vol.30, iss.23, p.2036-2041, (2009) .\u00a0DOI: 10.1002\/marc.200900528<\/a><\/p>\n

168<\/strong>. M. Piris, J. M. Ugalde, “Iterative diagonalization for orbital optimization in natural orbital functional theory<\/em>“, Journal of Computational Chemistry, vol.30, iss.13, p.2078-2086, (2009) .\u00a0DOI: 10.1002\/jcc.21225<\/a><\/p>\n

167<\/strong>. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Spin conserving natural orbital functional theory<\/em>“, The Journal of Chemical Physics, vol.131, iss.2, p.021102, (2009) .\u00a0DOI: 10.1063\/1.3180958<\/a><\/p>\n

166<\/strong>. W. Tiznado, N. Perez-Peralta, R. Islas, A. Toro-Labbe, J. M. Ugalde, Gabriel Merino, “Designing 3-D Molecular Stars<\/em>“, Journal of the American Chemical Society, vol.131, iss.26, p.9426-9431, (2009) .\u00a0DOI: 10.1021\/ja903694d<\/a><\/p>\n

165<\/strong>. J. M. Mercero, M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Sandwich Complexes of the Metalloaromatic\u00a0\u03b73<\/sup>-Al3<\/sub>R3<\/sub>\u00a0Ligand<\/em>“, Journal of the American Chemical Society, vol.131, iss.20, p.6949-6951, (2009) .\u00a0DOI: 10.1021\/ja8095043<\/a><\/p>\n

164<\/strong>. J. Pearson, P. Gill, J. M. Ugalde, R. J. Boyd, “Can correlation bring electrons closer together?<\/em>“, Molecular Physics, vol.107, iss.8, p.1089-1093, (2009) .\u00a0DOI: 10.1080\/00268970902740563<\/a><\/p>\n

163<\/strong>. N. Russo, M. J. Ramos, J. M. Ugalde, L. A. Eriksson, “Special issue: Proceedings of the 3rd Theoretical Biophysics Symposium – Cetraro, Italy, June 16-20, 2007. Introduction<\/em>“, International Journal of Quantum Chemistry, vol.108, iss.11, p.1873-1873, (2008) . DOI: 10.1002\/qua.21776<\/a><\/p>\n

162<\/strong>. M. Piris, X. Lopez, J. M. Ugalde, “Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer<\/em>“, International Journal of Quantum Chemistry, vol.108, iss.10, p.1660-1663, (2008) .\u00a0DOI: 10.1002\/qua.21572<\/a><\/p>\n

161<\/strong>. M. Piris, J. M. Matxain, J. M. Ugalde, “Piris natural orbital functional study of the dissociation of the radical helium dimer<\/em>“, The Journal of Chemical Physics, vol.129, iss.1, p.014108, (2008) .\u00a0DOI: 10.1063\/1.2950094<\/a><\/p>\n

160<\/strong>. M. Piris, X. Lopez, J. M. Ugalde, “Electron-pair density relaxation holes”, The Journal of Chemical Physics, vol.128, iss.21, p.214105, (2008) .\u00a0DOI: 10.1063\/1.2937456<\/a><\/p>\n

159<\/strong>. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer<\/em>“, The Journal of Chemical Physics, vol.128, iss.19, p.194315, (2008) .\u00a0DOI: 10.1063\/1.2920480<\/a><\/p>\n

158<\/strong>. M. Piris, X. Lopez, J. M. Ugalde, “Correlation holes for the helium dimer<\/em>“, The Journal of Chemical Physics, vol.128, iss.13, p.134102, (2008) .\u00a0DOI: 10.1063\/1.2883959<\/a><\/p>\n

157<\/strong>. J. M. Matxain, E. Formoso, J. M. Mercero, M. Piris, X. Lopez, J. M. Ugalde, “Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters<\/em>“, Chemistry – A European Journal, vol.14, iss.28, p.8547-8554, (2008) .\u00a0DOI: 10.1002\/chem.200800376<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

192. O. Lakuntza, J. M. Matxain, J. M. Ugalde, “Quantum Chemical Study of the Reaction between Ni+ and H2S“, ChemPhysChem, vol.11, iss.14, p.3172-3178, (2010) . DOI: 10.1002\/cphc.200901020 191. J.M. Matxain, M. Piris, X. Lopez, J.M. Ugalde, “Complete basis set limit extrapolation calculations with PNOF3“, Chemical Physics Letters, vol.499, iss.1-3, p.164-167, (2010) . DOI: 10.1016\/j.cplett.2010.09.004 190. […]<\/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-466","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\/466","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=466"}],"version-history":[{"count":38,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/466\/revisions"}],"predecessor-version":[{"id":11330,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/466\/revisions\/11330"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=466"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=466"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=466"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}