{"id":454,"date":"2010-07-12T23:41:32","date_gmt":"2010-07-12T21:41:32","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/wordpress\/?p=454"},"modified":"2022-02-09T10:02:52","modified_gmt":"2022-02-09T09:02:52","slug":"1995-1999","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/1995-1999\/","title":{"rendered":"1995-1999"},"content":{"rendered":"

87<\/strong>. J. M. Mercero, J. M. Elorza, J. M. Ugalde, R. J.  Boyd, “Electronic structures of the bound excited quartet states of the helium anion<\/em>“, Physical Review A, vol.60, iss.6, p.4375-4378, (1999) . DOI: 10.1103\/PhysRevA.60.4375<\/a><\/p>\n

86<\/strong>. J. E. Fowler, A. Garc\u00eda, J. M. Ugalde, “Many low-lying isomers of the cationic and neutral niobium trimer and tetramer<\/em>“, Physical Review A, vol.60, iss.4, p.3058-3070, (1999) . DOI: 10.1103\/PhysRevA.60.3058<\/a><\/p>\n

85<\/strong>. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Cr+<\/sup>(6<\/sup>S,4<\/sup>D), Mn+<\/sup>(7<\/sup>S,5<\/sup>S), and Fe+<\/sup>(6<\/sup>D,4<\/sup>F): Reaction of Cr+<\/sup>, Mn+<\/sup>, and Fe+<\/sup> with Water<\/em>“, Journal of the American Chemical Society, vol.121, iss.37, p.8549-8558, (1999) . DOI: 10.1021\/ja984469u<\/a><\/p>\n

84<\/strong>. C. Sarasola, J. E. Fowler, J. M. Ugalde, “Critical conditions for stable dipole-bound dianions<\/em>“, The Journal of Chemical Physics, vol.110, iss.24, p.11717-11719, (1999) . DOI: 10.1063\/1.479117<\/a><\/p>\n

83<\/strong>. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Atomic configuration-interaction electron-electron counterbalance densities<\/em>“, Physical Review A, vol.59, iss.6, p.4255-4258, (1999) . DOI: 10.1103\/PhysRevA.59.4255<\/a><\/p>\n

82<\/strong>. X. Fradera, C. Sarasola, J. M. Ugalde, R. J. Boyd, “The topological features of the intracule density of the uniform electron gas<\/em>“, Chemical Physics Letters, vol.304, iss.5-6, p.393-398, (1999) . DOI: 10.1016\/S0009-2614(99)00310-3<\/a><\/p>\n

81<\/strong>. A. Garc\u00eda, J. M. Elorza, J. M. Ugalde, “Density functional studies of the pseudo-.a charge-transfer complex between cyclopropane and chlorine monofluoride<\/em>“, Physical Chemistry Chemical Physics, vol.1, iss.9, p.2203-2207, (1999) . DOI: 10.1039\/A901066A<\/a><\/p>\n

80<\/strong>. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Sc+<\/sup>(3<\/sup>D,1<\/sup>D) and V+<\/sup>(5<\/sup>D,3<\/sup>F):\u2009 Reaction of Sc+<\/sup> and V+<\/sup> with Water<\/em>“, Journal of the American Chemical Society, vol.121, iss.3, p.574-580, (1999) . DOI: 10.1021\/ja9805829<\/a><\/p>\n

79<\/strong>. A. Garc\u00eda, J. M. Elorza, J. M. Ugalde, “Density Functional Studies of the n<\/em>\u00b7a\u03c3 Charge-Transfer Complex between Sulfur Dioxide and Chlorine Monofluoride<\/em>“, The Journal of Physical Chemistry A, vol.102, iss.45, p.8974-8978, (1998) . DOI: 10.1021\/jp981988a<\/a><\/p>\n

78<\/strong>. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acidic Amino Acid Chains<\/em>“, The Journal of Physical Chemistry A, vol.102, iss.35, p.7006-7012, (1998) . DOI: 10.1021\/jp981146b<\/a><\/p>\n

77<\/strong>. J. E. Fowler, J. M. Ugalde, “Al12 and the Al@Al12 clusters<\/em>“, Physical Review A, vol.58, iss.1, p.383-388, (1998) . DOI: 10.1103\/PhysRevA.58.383<\/a><\/p>\n

76<\/strong>. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Bound excited states of H^{-} and He^{-} in the statically screened Coulomb potential<\/em>“, Physical Review A, vol.57, iss.4, p.2550-2555, (1998) . DOI: 10.1103\/PhysRevA.57.2550<\/a><\/p>\n

75<\/strong>. C. Sarasola, J. M. Elorza, J. M. Ugalde, “On the oxidation state of the guest atom in endohedral metallofullerene complexes<\/em>“, Chemical Physics Letters, vol.285, iss.3-4, p.226-229, (1998) . DOI: 10.1016\/S0009-2614(98)00038-4<\/a><\/p>\n

74<\/strong>. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+<\/sup>(4<\/sup>F,2<\/sup>F). Reaction of Ti+<\/sup> with OH2<\/sub><\/em> (vol 102A, p. 293, 1998)”, The Journal of Physical Chemistry A, vol.102, iss.12, p.2252-2252, (1998) . DOI: 10.1021\/jp980734m<\/a><\/p>\n

73<\/strong>. A. Garc\u00eda, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Molecular and Electronic Structures of (TiXH6<\/sub>)0\/-<\/sup>, X = B, Al, Ga, Compounds<\/em>“, The Journal of Physical Chemistry A, vol.102, iss.11, p.2055-2064, (1998) . DOI: 10.1021\/jp973365n<\/a><\/p>\n

72<\/strong>. S. K. Worsnop, R. J. Boyd, C. Sarasola, J. M. Ugalde, “A spin-density polarization index<\/em>“, The Journal of Chemical Physics, vol.108, iss.7, p.2824-2830, (1998) . DOI: 10.1063\/1.475673<\/a><\/p>\n

71<\/strong>. C. Sarasola, J. M. Elorza, J.M. Ugalde, “Closed\u2010form analytical solutions for the calculation of the moments of the molecular electron density<\/em>“, Journal of Mathematical Chemistry, vol.23, iss.3\/4, p.405-414, (1998) . DOI: 10.1023\/A:1019145913874<\/a><\/p>\n

70<\/strong>. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+<\/sup>(4<\/sup>F,2<\/sup>F). Reaction of Ti+<\/sup> with OH2<\/sub><\/em>“, The Journal of Physical Chemistry A, vol.102, iss.1, p.293-300, (1998) . DOI: 10.1021\/jp973143p<\/a><\/p>\n

69<\/strong>. K. Eder, D. Semrad, P. Bauer, R. Golser, P. Maier-Komor, F. Aumayr, M. Pealba, A. Arnau, J. M. Ugalde, P. M. Echenique, “Absence of a “Threshold Effect” in the Energy Loss of Slow Protons Traversing Large-Band-Gap Insulators<\/em>“, Physical Review Letters, vol.79, iss.21, p.4112-4115, (1997) . DOI: 10.1103\/PhysRevLett.79.4112<\/a><\/p>\n

68<\/strong>. A. Garc\u00eda, J. M. Mercero, J. M. Ugalde, “Molecular and Electronic Structures of TiXH6<\/sub>+<\/sup> (X = B, Al, Ga) Compounds<\/em>“, The Journal of Physical Chemistry A, vol.101, iss.33, p.5953-5957, (1997) . DOI: 10.1021\/jp9712720<\/a><\/p>\n

67<\/strong>. J. M. Ugalde, C. Sarasola, X. Lopez, “Atomic and molecular bound ground states of the Yukawa potential<\/em>“, Physical Review A, vol.56, iss.2, p.1642-1645, (1997) . DOI: 10.1103\/PhysRevA.56.1642<\/a><\/p>\n

66<\/strong>. J. M. Mercero, X. Lopez, J. E. Fowler, J. M. Ugalde, “<\/em>“, The Journal of Physical Chemistry A, vol.101, iss.30, p.5574-5579, (1997) . DOI: 10.1021\/jp970585s<\/a><\/p>\n

65<\/strong>. E. M. Cruz, J. E. Fowler, X. Lopez, J. M. Ugalde, “Reaction of P+<\/sup> (3<\/sup>P) with Methylamine:\u2009 A Detailed Study of the Potential Energy Surface and Reaction Mechanisms<\/em>“, The Journal of Physical Chemistry A, vol.101, iss.26, p.4807-4813, (1997) . DOI: 10.1021\/jp970396%2B<\/a><\/p>\n

64<\/strong>. A. Garc\u00eda, Elso M. Cruz, C. Sarasola, J. M. Ugalde, “Properties of some weakly bound complexes obtained with various density functionals<\/em>“, Journal of Molecular Structure: THEOCHEM, vol.397, iss.1-3, p.191-197, (1997) . DOI: 10.1016\/S0166-1280(96)04948-2<\/a><\/p>\n

63<\/strong>. A Garc\u00eda, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Density Functional Studies of the b\u03c0.a\u03c3 Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride<\/em>“, The Journal of Physical Chemistry A, vol.101, iss.16, p.3021-3024, (1997) . DOI: 10.1021\/jp9628646<\/a><\/p>\n

62<\/strong>. J. M. Ugalde, C. Sarasola, “Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions<\/em>“, International Journal of Quantum Chemistry, vol.62, iss.3, p.273-278, (1997) . 3.0.CO;2-T”>DOI: 10.1002\/(SICI)1097-461X(1997)62:33.0.CO;2-T<\/a><\/p>\n

61<\/strong>. E. M. Cruz, X. Lopez, M. Ayerbe, J. M. Ugalde, “G2 Study of the Triplet and Singlet [H3<\/sub>, P2<\/sub>]+<\/sup> Potential Energy Surfaces. Mechanisms for the Reaction of P+<\/sup>(1<\/sup>D,3<\/sup>P) with PH3<\/sub><\/em>“, The Journal of Physical Chemistry A, vol.101, iss.11, p.2166-2172, (1997) . DOI: 10.1021\/jp962357o<\/a><\/p>\n

60<\/strong>. X. Lopez, C. Sarasola, J. M. Ugalde, “Transition Energies and Emission Oscillator Strengths of Helium in Model Plasma Environments<\/em>“, The Journal of Physical Chemistry A, vol.101, iss.10, p.1804-1807, (1997) . DOI: 10.1021\/jp9623103<\/a><\/p>\n

59<\/strong>. E. M. Cruz, X. Lopez, M. Sarobe, F. P. Coss\u00edo, J. M. Ugalde, “G2 study of triplet [H4<\/sub>, Si, P]+<\/sup> potential energy surface: Mechanism for reaction of P+<\/sup> (3<\/sup>P) with silane<\/em>“, Journal of Computational Chemistry, vol.18, iss.1, p.9-19, (1997) . 3.0.CO;2-U”>DOI: 10.1002\/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U<\/a><\/p>\n

58<\/strong>. J. M. Elorza, J. M. Ugalde, “Theoretical study of the PSi2<\/sub><\/em> r<\/em>adical”, Canadian Journal of Chemistry, vol.74, iss.12, p.2476-2480, (1996) . DOI: 10.1139\/v96-277<\/a><\/p>\n

57<\/strong>. <\/strong>A. Irigoras, J. M. Ugalde, X. Lopez, C. Sarasola, “On the dissociation energy of Ti<\/em>(OH(OH2<\/sub>)+<\/sup>. An MCSCF, CCSD(T), and DFT study<\/em>“, Canadian Journal of Chemistry, vol.74, iss.10, p.1824-1829, (1996) . DOI: 10.1139\/v96-203<\/a><\/p>\n

56<\/strong>. J. Ugalde, C. Sarasola, “Bound electronic states in a statically screened electric-dipole potential<\/em>“, Physical Review A, vol.54, iss.4, p.2868-2873, (1996) . DOI: 10.1103\/PhysRevA.54.2868<\/a><\/p>\n

55<\/strong>. A. Garc\u00eda, J. M. Ugalde, “On the Molecular and Electronic Structures of the H3<\/sub><\/strong>TiTiH3 <\/sub><\/strong>Species<\/em>“, The Journal of Physical Chemistry, vol.100, iss.30, p.12277-12279, (1996) . DOI: 10.1021\/jp953779l<\/a><\/p>\n

54<\/strong>. G. Roa, J. M. Ugalde, F. P. Coss\u00edo, “Ab Initio<\/em> Studies on the Structure of Silyl Isocyanate in the Gas Phase, in Solution, and in the Crystalline State<\/em>“, The Journal of Physical Chemistry, vol.100, iss.23, p.9619-9623, (1996) . DOI: 10.1021\/jp9530764<\/a><\/p>\n

53<\/strong>. X. Lopez, J. M. Ugalde, C. Sarasola, F. P. Cossio, “On the accuracy of density functional theory for ionmolecule clusters. A case study of PLn<\/sub>+<\/sup> clusters of the first and second row hydrides<\/em>“, Canadian Journal of Chemistry, vol.74, iss.6, p.1032-1048, (1996) . DOI: 10.1139\/v96-116<\/a><\/p>\n

52<\/strong>. A. Irigoras, F. P. Coss\u00edo, C. Sarasola, J. M. Ugalde, “Ab Initio Characterization of Gaseous (H<\/em>n<\/sub><\/em>P<<\/strong> \"\" >C)+<\/sup> Species”, The Journal of Physical Chemistry, vol.100, iss.21, p.8758-8762, (1996) . DOI: 10.1021\/jp953533g<\/a><\/p>\n

51<\/strong>. B. Lecea, I. Arrastia, A. Arrieta, G. Roa, X. Lopez, M. I. Arriortua, J. M. Ugalde, F. P. Coss\u00edo, “Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and ,-Unsaturated Imines. A Theoretical and Experimental Study<\/em>“, The Journal of Organic Chemistry, vol.61, iss.9, p.3070-3079, (1996) . DOI: 10.1021\/jo951867w<\/a><\/p>\n

50<\/strong>. A. Garc\u00eda, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Performance of Becke’s exchange functional fitted for Gaussian basis sets<\/em>“, Journal of Molecular Structure: THEOCHEM, vol.363, iss.3, p.279-290, (1996) . DOI: 10.1016\/0166-1280(95)04450-7<\/a><\/p>\n

49<\/strong>. X. Lopez, J. M. Ugalde, F. P. Coss\u00edo, “Characterization of (P+<\/sup>Lx<\/sub><\/em>)Ly<\/sub><\/em> Ion Molecule Clusters of First-Row Hydrides”,<\/em> <\/em><\/strong> Journal of the American Chemical Society, vol.118, iss.11, p.2718-2725, (1996) . DOI: 10.1021\/ja952257g<\/a><\/p>\n

48<\/strong>. F. P. Coss\u00edo, G. Roa, B. Lecea, J. M. Ugalde, “Substituent and Solvent Effects in the [2 + 2] Cycloaddition Reaction between Olefins and Isocyanates<\/em>“, Journal of the American Chemical Society, vol.117, iss.49, p.12306-12313, (1995) . DOI: 10.1021\/ja00154a033<\/a><\/p>\n

47<\/strong>. B. Lecea, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Coss\u00edo, “On the Stereochemical Outcome of the Catalyzed and Uncatalyzed Cycloaddition Reaction between Activated Ketenes and Aldehydes to form cis- and trans-2-Oxetanones. An ab Initio Study<\/em>“, Journal of the American Chemical Society, vol.117, iss.49, p.12314-12321, (1995) . DOI: 10.1021\/ja00154a034<\/a><\/p>\n

46<\/strong>. E. M. Cruz, X. Lopez, J. M. Ugalde, F. P. Cossio, “G1 and G2 Study of the Triplet [H4, C, O, P]+ Potential Energy Surface. Mechanisms for the Reaction of P+ (3P) with Methanol<\/em>“, The Journal of Physical Chemistry, vol.99, iss.32, p.12170-12178, (1995) . DOI: 10.1021\/j100032a019<\/a><\/p>\n

45<\/strong>. X. Lopez, M. Ayerbe, J. M. Ugalde, F. P. Coss\u00edo, “Mechanisms for the Reaction of Triplet P+ with XH (X = Cl, F). Formation of the P-X Bond<\/em>“, The Journal of Physical Chemistry, vol.99, iss.18, p.6812-6818, (1995) . DOI: 10.1021\/j100018a010<\/a><\/p>\n

44<\/strong>. A. Largo, C. Barrientos, X. Lopez, F. P. Coss\u00edo, J. M. Ugalde, “Theoretical Studies of Possible Processes for the Interstellar Production of Phosphorus Compounds. The Reaction of P+ with Acetylene<\/em>“, The Journal of Physical Chemistry, vol.99, iss.17, p.6432-6440, (1995) . DOI: 10.1021\/j100017a023<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

87. J. M. Mercero, J. M. Elorza, J. M. Ugalde, R. J.  Boyd, “Electronic structures of the bound excited quartet states of the helium anion“, Physical Review A, vol.60, iss.6, p.4375-4378, (1999) . DOI: 10.1103\/PhysRevA.60.4375 86. J. E. Fowler, A. Garc\u00eda, J. M. Ugalde, “Many low-lying isomers of the cationic and neutral niobium trimer and […]<\/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-454","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\/454","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=454"}],"version-history":[{"count":24,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/454\/revisions"}],"predecessor-version":[{"id":15622,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/454\/revisions\/15622"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=454"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=454"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=454"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}