{"id":458,"date":"2010-07-12T23:41:48","date_gmt":"2010-07-12T21:41:48","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/wordpress\/?p=458"},"modified":"2022-02-09T10:00:09","modified_gmt":"2022-02-09T09:00:09","slug":"2000-2004","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2000-2004\/","title":{"rendered":"2000-2004"},"content":{"rendered":"

130<\/strong>. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2<\/sub> reaction reconciled by Quantum Monte Carlo theory”<\/em>“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080\/00268970412331292768<\/a><\/p>\n

129<\/strong>. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: Cdi<\/sub>Xi<\/sub>, X: S, Se, Te; i\u226415.<\/em>“, The Journal of Physical Chemistry A, vol.108, iss.47, p.10502-10508, (2004) . DOI: 10.1021\/jp037195s<\/a><\/p>\n

128<\/strong>. J. M. Ugalde, L. A. Eriksson, “Introduction. Proceedings from the Theoretical Biophysics Symposium<\/em>“, International Journal of Quantum Chemistry, vol.98, iss.4, p.343-343, (2004) . DOI: 10.1002\/qua.20067<\/a><\/p>\n

127<\/strong>. J. M. Mercero, J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, “The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment<\/em>“, International Journal of Quantum Chemistry, vol.98, iss.4, p.409-424, (2004) . DOI: 10.1002\/qua.20075<\/a><\/p>\n

126<\/strong>. J. M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, R. J. Boyd, “The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins<\/em>“, The Journal of Physical Chemistry A, vol.108, iss.21, p.4653-4657, (2004) . DOI: 10.1021\/jp0489119<\/a><\/p>\n

125<\/strong>. J. M. Mercero, J. M. Ugalde, “Sandwich-Like Complexes Based on All-Metal (Al4<\/sub>-2<\/sup><\/em>) Aromatic Compounds”, Journal of the American Chemical Society, vol.126, iss.11, p.3380-3381, (2004) . DOI: 10.1021\/ja039074b<\/a><\/p>\n

124<\/strong>. S. Chiodo, O. Kondakova, M. C. Michelini, N. Russo, E. Sicilia, A. Irigoras, J. M. Ugalde, “Theoretical Study of Two-State Reactivity of Transition Metal Cations: The Difficult Case of Iron Ion Interacting with Water, Ammonia, and Methane<\/em>“, The Journal of Physical Chemistry A, vol.108, iss.6, p.1069-1081, (2004) . DOI: 10.1021\/jp036558l<\/a><\/p>\n

123<\/strong>. E. V. Lude\u00f1a, J. M. Ugalde, X. Lopez, J. Fernandez-Rico, G. Ram\u00edrez, “A reinterpretation of the nature of the Fermi hole<\/em>“, The Journal of Chemical Physics, vol.120, iss.2, p.540-547, (2004) . DOI: 10.1063\/1.1630024<\/a><\/p>\n

122<\/strong>. J. M. Mercero, J. M. Matxain, J. M. Ugalde, “Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring<\/em>“, Angewandte Chemie International Edition, vol.43, iss.41, p.5485-5488, (2004) . DOI: 10.1002\/anie.200460498<\/a><\/p>\n

121<\/strong>. J. M. Mercero, J. I. Mujika, J. M. Matxain, X. Lopez, J. M. Ugalde, “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes<\/em>“, Chemical Physics, vol.295, iss.2, p.175-184, (2003) . DOI: 10.1016\/j.chemphys.2003.08.031<\/a><\/p>\n

120<\/strong>. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of Group II-VI Materials: Cdi<\/sub>Oi<\/sub> i\u226415<\/em>“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021\/jp035226d<\/a><\/p>\n

119<\/strong>. J. M. Matxain, J. M. Ugalde, M. D. Towler, R. J. Needs, “Stability and Aromaticity of Bi<\/sub>Ni<\/sub> Rings and Fullerenes”<\/em>, The Journal of Physical Chemistry A, vol.107, iss.46, p.10004-10010, (2003) . DOI: 10.1021\/jp036296n<\/a><\/p>\n

118<\/strong>. I. Silanes, H. J. J. Van Dam, J. M. Ugalde, “Minimal dipole charge for a dipole-bound dianion<\/em>“, Molecular Physics, vol.101, iss.16, p.2529-2532, (2003) . DOI: 10.1080\/0026897031000137715<\/a><\/p>\n

117<\/strong>. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Electronic Excitation Energies of Zni<\/sub>Oi<\/sub> <\/em>Clusters<\/em>“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021\/ja0264504<\/a><\/p>\n

116<\/strong>. A. Irigoras, M. C. Michelini, E. Sicilia, N. Russo, J. M. Mercero, J. M. Ugalde, “The electronic states of Fe2+<\/sup><\/em>“, Chemical Physics Letters, vol.376, iss.3-4, p.310-317, (2003) . DOI: 10.1016\/S0009-2614(03)00988-6<\/a><\/p>\n

115<\/strong>. R. Pis Diez, J. A. Alonso, J. M. Matxain, J. M. Ugalde, “Electronic metastable bound states of Mn2<\/sub>2+<\/sup> and Co2<\/sub>2+<\/sup><\/em>“, Chemical Physics Letters, vol.372, iss.1-2, p.82-89, (2003) . DOI: 10.1016\/S0009-2614(03)00365-8<\/a><\/p>\n

114<\/strong>. J. M. Mercero, J. M. Matxain, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) interactions with the side chains of aromatic aminoacids<\/em>“, International Journal of Quantum Chemistry, vol.90, iss.2, p.859-881, (2002) . DOI: 10.1002\/qua.952<\/a><\/p>\n

113<\/strong>. I. Silanes, J. M. Mercero, J. M. Ugalde, “Atomic charge states in a weakly coupled plasma environment<\/em>“, Physical Review E, vol.66, iss.2, p.026408, (2002) . DOI: 10.1103\/PhysRevE.66.026408<\/a><\/p>\n

112<\/strong>. J. M. Ugalde, “Binding of Carbon Rings to a Graphite Plane<\/em>“, The Journal of Physical Chemistry B, vol.106, iss.27, p.6871-6874, (2002) . DOI: 10.1021\/jp020470a<\/a><\/p>\n

111<\/strong>. M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, J. M. Mercero, J. M. Ugalde, “Hydrogen-Bonding Interactions between Formic Acid and Pyridine<\/em>“, The Journal of Physical Chemistry A, vol.106, iss.16, p.4187-4191, (2002) . DOI: 10.1021\/jp014128u<\/a><\/p>\n

110<\/strong>. J. M. Ugalde, “Preface. Proceedings of the International Conference on “Electronic Structure: Predictions and Applications”<\/em>“, International Journal of Quantum Chemistry, vol.86, iss.1, p.1-1. (2004) . DOI: 10.1002\/qua.10072<\/a><\/p>\n

109<\/strong>. E. Valderrama, J. M. Ugalde, “Role of electron-electron coalescence density in density functional theory<\/em>“, International Journal of Quantum Chemistry, vol.86, iss.1, p.40-45, (2002) . DOI: 10.1002\/qua.1618<\/a><\/p>\n

108<\/strong>. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Small clusters of group-(II-VI) materials: Zni<\/sub>Xi<\/sub>, X=Se,Te, i=1-9<\/em>“, Physical Review A, vol.64, iss.5, p.053201, (2001) . DOI: 10.1103\/PhysRevA.64.053201<\/a><\/p>\n

107<\/strong>. E. Valderrama, X. Fradera, J. M. Ugalde, “Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin<\/em>“, Physical Review A, vol.64, iss.4, p.044501, (2001) . DOI: 10.1103\/PhysRevA.64.044501<\/a><\/p>\n

106<\/strong>. J. M. Mercero, A. Irigoras, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) Interactions with Sulfur-Containing Amino Acid Chains<\/em>“, The Journal of Physical Chemistry A, vol.105, iss.31, p.7446-7453, (2001) . DOI: 10.1021\/jp0112121<\/a><\/p>\n

105<\/strong>. E. Valderrama, X. Fradera, J. M. Ugalde, “Electron-electron counterbalance density for molecules: Exchange and correlation effects<\/em>“, The Journal of Chemical Physics, vol.115, iss.5, p.1987-1994, (2001) . DOI: 10.1063\/1.1384417<\/a><\/p>\n

104<\/strong>. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of  Zni<\/sub>Si<\/sub> <\/em>clusters<\/em>“, Physical Review A, vol.64, iss.1, p.053201, (2000) . DOI: 10.1103\/PhysRevA.64.053201<\/a><\/p>\n

103<\/strong>. A. Irigoras, J. M. Mercero, I. Silanes, J. M. Ugalde, “The FerroceneLithium Cation Complex in the Gas Phase<\/em>“, Journal of the American Chemical Society, vol.123, iss.21, p.5040-5043, (2001) . DOI: 10.1021\/ja003103q<\/a><\/p>\n

102<\/strong>. C. Sarasola, J.E. Fowler, J.M. Elorza, J.M. Ugalde, “On the critical stability of dipole bound dianions<\/em>“, Chemical Physics Letters, vol.337, iss.4-6, p.355-360, (2001) . DOI: 10.1016\/S0009-2614(01)00222-6<\/a><\/p>\n

101<\/strong>. E. Valderrama, J. M. Mercero, J. M. Ugalde, “The separation of the dynamical and non-dynamical electron correlation effects<\/em>“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.34, iss.3, p.275-283, (2001) . DOI: 10.1088\/0953-4075\/34\/3\/306<\/a><\/p>\n

100<\/strong>. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of small  Zni<\/sub>Si<\/sub> <\/em>clusters<\/em>“, Physical Review A, vol.63, iss.1, p.013202, (2000) . DOI: 10.1103\/PhysRevA.63.013202<\/a><\/p>\n

99<\/strong>. J. M. Matxain, J. E. Fowler, J. M. Ugalde, “Small clusters of II-VI materials: Zni<\/sub>Oi<\/sub>, i=1-9<\/em>“, Physical Review A, vol.62, iss.5, p.053201, (2000) . DOI: 10.1103\/PhysRevA.62.053201<\/a><\/p>\n

98<\/strong>. Xavier Fradera, Miquel Duran, Elmer Valderrama, Jesus Ugalde, “Charge-density concentration and electron-electron coalescence density in atoms and molecules<\/em>“, Physical Review A, vol.62, iss.3, p.034502, (2000) . DOI: 10.1103\/PhysRevA.62.034502<\/a><\/p>\n

97<\/strong>. I. Silanes, J.M. Ugalde, R.J. Boyd, “Cusp conditions for non-Coulombic interactions<\/em>“, Journal of Molecular Structure: THEOCHEM, vol.527, iss.1-3, p.27-33, (2000) . DOI: 10.1016\/S0166-1280(00)00475-9<\/a><\/p>\n

96<\/strong>. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acid Derivative Amino Acid Chains<\/em>“, The Journal of Physical Chemistry A, vol.104, iss.30, p.7053-7060, (2000) . DOI: 10.1021\/jp992415g<\/a><\/p>\n

95<\/strong>. J. M. Matxain, J. E. Fowler, J. M.  Ugalde, “Small clusters of II-VI materials: Zni<\/sub>Si<\/sub>, i=19<\/em>“, Physical Review A, vol.61, iss.5, p.053201, (2000). DOI: 10.1103\/PhysRevA.61.053201<\/a><\/p>\n

94<\/strong>. A. Garcia, J.M. Elorza, J.M. Ugalde, “Density functional studies of the na charge-transfer complexes between NH3 and BrX (X=Cl, Br)<\/em>“, Journal of Molecular Structure: THEOCHEM, vol.501-502, p.207-214, (2000) . DOI: 10.1016\/S0166-1280(99)00431-5<\/a><\/p>\n

93<\/strong>. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Primary Reaction of the Titanium-Catalyzed Oligomerization of Phosphorus in the Gas Phase<\/em>“, Journal of the American Chemical Society, vol.122, iss.7, p.1411-1413, (2000) . DOI: 10.1021\/ja990726z<\/a><\/p>\n

92<\/strong>. J. E. Fowler, J. M. Ugalde, “The Curiously Stable  \"\"  Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.<\/em>“, The Journal of Physical Chemistry A, vol.104, iss.2, p.397-403, (2000) . DOI: 10.1021\/jp991957v<\/a><\/p>\n

91<\/strong>. S. K. Worsnop, R. J. Boyd, J. M. Elorza, C. Sarasola, J. M. Ugalde, “Radial moments of the electron density: Gas phase results and the effects of solvation<\/em>“, The Journal of Chemical Physics, vol.112, iss.3, p.1113-1121, (2000) . DOI: 10.1063\/1.480666<\/a><\/p>\n

90<\/strong>. J. M. Mercero, P. Barrett, C. W. Lam, J. E. Fowler, J. M. Ugalde, L. G. Pedersen, “Quantum mechanical calculations on phosphate hydrolysis reactions<\/em>“, Journal of Computational Chemistry, vol.21, iss.1, p.43-51, (2000) . 3.0.CO;2-8″>DOI: 10.1002\/(SICI)1096-987X(20000115)21:13.0.CO;2-8<\/a><\/p>\n

89<\/strong>. A. Irigoras, O. Elizalde, I. Silanes, J. E. Fowler, J. M. Ugalde, “Reactivity of Co+<\/sup>(3<\/sup>F,5<\/sup>F), Ni+<\/sup>(2<\/sup>D,4<\/sup>F), and Cu+<\/sup>(1<\/sup>S,3<\/sup>D): Reaction of Co+<\/sup>, Ni+<\/sup>, and Cu+<\/sup> with Water<\/em>“, Journal of the American Chemical Society, vol.122, iss.1, p.114-122, (2000) . DOI: 10.1021\/ja991657r<\/a><\/p>\n

88<\/strong>. J.M. Ugalde, I. Alkorta, J. Elguero “Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties<\/em>“, Angewante Chemie. International Edition, vol.39, iss.4, p.717-721, (2000) . 3.0.CO;2-E”>DOI: 10.1002\/(SICI)1521-3773(20000218)39:4<717::AID-ANIE717>3.0.CO;2-E<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

130. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2 reaction reconciled by Quantum Monte Carlo theory”“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080\/00268970412331292768 129. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: CdiXi, X: S, […]<\/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":[68,166],"tags":[],"class_list":["post-458","post","type-post","status-publish","format-standard","hentry","category-3_publications","category-1_articles"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/458","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=458"}],"version-history":[{"count":29,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/458\/revisions"}],"predecessor-version":[{"id":15617,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/458\/revisions\/15617"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=458"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=458"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=458"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}