{"id":8015,"date":"2013-12-03T15:19:50","date_gmt":"2013-12-03T13:19:50","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=8015"},"modified":"2018-02-21T19:41:14","modified_gmt":"2018-02-21T17:41:14","slug":"2014","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2014\/","title":{"rendered":"2014"},"content":{"rendered":"

318<\/strong>. E. Ramos-Cordoba, P. Salvador, M. Piris, E. Matito, “Two new constraints for the cumulant matrix<\/em>“, Journal of Chemical Physics, vol.141, pp.234101 (2014). DOI: 10.1063\/1.4903449<\/span><\/a><\/p>\n

317<\/strong>. B. Escribano, E. Akhmatskaya, S. Reich, J. M. Azpiroz, “Multiple-time-stepping generalized hybrid Monte Carlo methods<\/em>“, Journal of Computational Physics, vol.280, pp.1-20 (2014). DOI: 10.1016\/j.jcp.2014.08.052<\/span><\/a><\/p>\n

316<\/strong>. S. A. Yao, A. R. Corcos, I. Infante, E. A. Hillard, R. Cl\u00e9rac, J. F. Berry, “An” Intermediate Spin” Nickel Hydride Complex Stemming from Delocalized Ni2 (\u03bc-H) 2 Bonding<\/em>“, Journal of the American Chemical Society, vol.136, pp.13538 (2014). DOI: 10.1021\/ja507342a<\/a><\/p>\n

315<\/strong>.\u00a0C.S. Suchand Sandeep, J. M. Azpiroz, W. H. Evers, S. C. Boehme, I. Moreels, S. Kinge, L. D. A. Siebbeles, I. Infante, A. J. Houtepen, “Epitaxially Connected PbSe Quantum-Dot Films: Controlled Neck Formation and Optoelectronic Properties<\/em>“, ACS Nano, vol.8, iss.11, pp.11499\u201311511 (2014). DOI: 10.1021\/nn504679k<\/a><\/p>\n

314<\/strong>. C. Mari, V. Pierroz, R. Rubbiani, M. Patra, J. Hess, B. Spingler, L. Oehninger, J. Schur, I. Ott, L. Salassa, S. Ferrari, G. Gasser, “DNA Intercalating RuII<\/sup> Polypyridyl Complexes as Effective Photosensitizers in Photodynamic Therapy” Chemistry – A European Journal,\u00a0\u00a0vol.20, pp.14421-14436 (2014). DOI:\u00a010.1002\/chem.201402796<\/a><\/p>\n

313<\/strong>. S. Alvarez, B. Menj\u00f3n, A. Falceto, D. Casanova, P. Alemany, “Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis” Inorganic Chemistry, vol.53, pp.12151-12163 (2014).\u00a0DOI: 10.1021\/ic5021077<\/a><\/p>\n

312<\/strong>. S J. Grabowski, “Boron and other Triel Lewis Acid Centers: From Hypovalency to Hypervalency” ChemPhysChem, vol.15, pp.2985-2993 (2014). DOI: 10.1002\/cphc.201402344<\/a><\/p>\n

311<\/strong>. P. Alam, G. Kaur, C. Climent,\u00a0 S. Pasha, D. Casanova, P. Alemany, A.R. Choudhury, I.R. Laskar, “New \u2018Aggregation Induced Emission (AIE)\u2019 Active Cyclometalated Iridium(III) Based Fluorescent Sensors: High Sensitivity for Mercury(II) Ions<\/em>” Dalton Transactions,\u00a0vol.43, pp.16431-16440 (2014). DOI: 10.1039\/C4DT02266A<\/a><\/p>\n

310<\/strong>. C. Climent, L. Cabau, D. Casanova, P. Wang, E. Palomares, “Molecular Dipole, Dye Structure and Electron Lifetime Relationship in Efficient Dye Sensitized Solar Cells Based on Donor-\u03c0-Acceptor Organic Sensitizers<\/em>” Organic Electronics, vol.15, pp.3162-3172 (2014). DOI: 10.1016\/j.orgel.2014.08.058<\/a><\/p>\n

309<\/strong>. A. Falceto, D. Casanova, P. Alemany, S. Alvarez, “Distortions of \u03c0-Coordinated Arenes with Anionic Character<\/em>” Chemistry – A European Journal,\u00a0\u00a0vol.20, pp.14674-14689 (2014). DOI: 10.1002\/chem.201403889<\/a><\/p>\n

308<\/strong>. N. B. Luque, Jon I. Mujika, E. Rezabal, J. M. Ugalde, X. Lopez, “Mapping the affinity of aluminum(III<\/small>) for biophosphates: interaction mode and binding affinity in 1:1 complexes<\/em>” Physical Chemistry Chemical Physics,\u00a0vol.16, pp.20107-20119 (2014). DOI: 10.1039\/C4CP02770A<\/a><\/p>\n

307<\/strong>. C. Climent, P. Alemany, D. Lee, J. Kim, D. Casanova, “Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution<\/em>” Journal of Physical Chemistry A, vol.118, pp.6914-6921 (2014). DOI: 10.1021\/jp505411r<\/a><\/p>\n

306<\/strong>. M. Piris, “Interacting pairs in natural orbital functional theory<\/em>” Journal of Chemical Physics, vol.141, 044107 (2014). DOI: 10.1063\/1.4890653<\/a><\/p>\n

305<\/strong>. M. Piris, N. H. March, \u201cWeizs\u00e4cker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterizing some thirty homonuclear diatomic molecules at equilibrium and insight into Teller\u2019s theorem in Thomas-Fermi statistical theory<\/em>\u201d,\u00a0Physics and Chemitry of Liquids, vol.52, pp.804-814 (2014).\u00a0http:\/\/dx.doi.org\/10.1080\/00319104.2014.937865<\/a><\/p>\n

304<\/strong>. F. Feixas, M. Sol\u00e0, J. M. Barroso, J. M. Ugalde, E. Matito, “New approximation to the third-order density. Application to the calculation of correlated multicenter indices<\/em>“. Journal of Chemical Theory and Computation, vol.10, pp.3055-3065 (2014). DOI:10.1021\/ct5002736<\/a><\/p>\n

303<\/strong>. R. Rubbiani, L. Salassa, A. de Almeida, A. Casisni, I. Ott, “Cytotoxic Gold(I) N-heterocyclic Carbene Complexes with Phosphane Ligands as Potent Enzyme Inhibitors<\/em>” ChemMedChem, vol.9, pp.1205, (2014). DOI:10.1002\/cmdc.201400056<\/a><\/p>\n

302<\/strong>. E. Jimenez-Izal, J. M. Azpiroz, R. Gupta, J. M. Matxain, J. M. Ugalde, “CdS nanoclusters doped with divalent atoms<\/em>” Journal of Molecular Modeling, vol.20, pp.2227, (2014).\u00a0\u00a0DOI: 10.1007\/s00894-014-2227-3<\/a><\/p>\n

301<\/strong>. A. A. Kornyshev, N. B. Luque, W. Schmickler, “Differential capacitance of ionic liquid interface with graphite: the story of two double layers<\/em>” Journal of Solid State Electrochemistry, vol.18, pp.1345\u20131349, (2014).\u00a0\u00a0DOI: 10.1007\/s10008-013-2316-8<\/a><\/p>\n

300<\/strong>. J. I. Mujika, J. M. Ugalde, X. Lopez, “Aluminum Interaction with Glutamate and \u03b1-Ketoglutarate. A Computational Study<\/em>” The Journal of Physical Chemistry B, vol.118, iss.24, pp 6680\u20136686\u00a0(2014).\u00a0\u00a0DOI: 10.1021\/jp502724w<\/a><\/p>\n

299<\/strong>. S. J. Grabowski, “Halogen bond with the multivalent halogen acting as the Lewis acid center<\/em>”\u00a0Chemical Physics Letters, vol.605-606, pp.131-136 (2014).\u00a0\u00a0DOI: 10.1016\/j.cplett.2014.05.029<\/a><\/p>\n

298<\/strong>.\u00a0S. C. Boehme,\u00a0T. A. Walvis,\u00a0I. Infante,\u00a0F. C. Grozema,\u00a0D. Vanmaekelbergh,\u00a0L. D. A. Siebbeles,\u00a0A. J. Houtepen, “Electrochemical Control over Photoinduced Electron Transfer and Trapping in CdSe-CdTe Quantum-Dot Solids<\/em>“, ACSNANO, vol.8, pp.7067-7077 (2014).\u00a0\u00a0DOI: 10.1021\/nn501985e<\/a><\/p>\n

297<\/strong>.\u00a0J. M. Azpiroz, R. Islas, D. Moreno, M. A. Fern\u00e1ndez-Herrera, S. Pan, P. K. Chattaraj, G. Mart\u00ednez-Guajardo, J. M. Ugalde, G. Merino, “Carbo-Cages: A Computational Study<\/em>“, The Journal of Organic Chemistry, vol.79, iss.12, pp.5463-5470 (2014).\u00a0\u00a0DOI: 10.1021\/jo500488c<\/a><\/p>\n

296<\/strong>. I. R. Laskar, P. Alam, P. Das, N.R. Jana, C. Climent, P. Alemany, D. Casanova, A. Roychoudhury, M. Karanam, “Facile Tuning of the Aggregation Induced Emission Wavelength in a Common Framework of a Cyclometalated Iridium(III) Complex : Micellar Encapsulated Probe in Celluler Imaging “, Journal of Materials Chemistry C,\u00a0 vol.2, pp.5615-5628 (2014). DOI: 10.1039\/C4TC00466C<\/a><\/p>\n

295<\/strong>. E. Jimenez-Izal, J. M. Mercero, J. M. Matxain, M. Audiffred, D. Moreno, G. Merino, J. M. Ugalde, “Doped Aluminum Cluster Anions: Size matters<\/em>“, The Journal of Physical Chemistry A, vol.118, iss.24, pp.4309-4314 (2014).\u00a0\u00a0DOI: 10.1021\/jp501496b<\/a><\/p>\n

294<\/strong>. D. Casanova, “Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach<\/em>“, The Journal of Chemical Physics, vol.104,\u00a0iss. 14, pp.144111 (2014).\u00a0\u00a0DOI: 10.1063\/1.4870638<\/a><\/p>\n

293<\/strong>.\u00a0J. M. Azpiroz, \u00a0F. De Angelis, “DFT\/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO (1010) Surfaces<\/em>“, Journal of Physical Chemistry A, vol.118, pp.5885\u20135893 (2014).\u00a0\u00a0DOI: 10.1021\/jp501058x<\/a><\/p>\n

292<\/strong>. J. I. Mujika, E. Rezabal, J. M. Mercero, F. Ruip\u00e9rez, D. Costa, J. M. Ugalde, X. Lopez, \u201cAluminium in Biological Environments: A Computational Approach<\/em>“, Computational and Structural Biotechnology Journal, vol.9, pp.1-13 (2014).\u00a0DOI: 10.5936\/csbj.201403002<\/a><\/p>\n

291<\/strong>. I. Infante, J. M. Azpiroz,\u00a0N. Gomez Blanco,\u00a0E. Ruggiero,\u00a0J. M. Ugalde,\u00a0J. C. Mareque-Rivas, L. Salassa, \u201cQuantum Dot Photoactivation of Pt(IV) Anticancer Agents: Evidence of an Electron Transfer Mechanism Driven by Electronic Coupling<\/em>“, The Journal of Physical Chemistry C,\u00a0 vol.118, iss.<\/span>16, pp 8712\u20138721\u00a0 (2014).\u00a0DOI: 10.1021\/jp501447q<\/a><\/p>\n

290<\/strong>. M. Piris, J. M. Ugalde, \u201cPerspective on Natural Orbital Functional Theory<\/em>“, International Journal of Quantum Chemistry, vol.114, pp.1169-1175 (2014). DOI: 10.1002\/qua.24663<\/a><\/p>\n

289<\/strong>. D. Casanova, \u201cHow much tetraradical character is present in the Si6<\/sub>Ge9<\/sub> cluster?<\/em>“, Journal of Computational Chemistry, vol.35, iss.12, p.944-949 (2014). DOI: 10.1002\/jcc.23580<\/a><\/p>\n

288<\/strong>. S. J. Grabowski, “Clusters of Ammonium Cation\u2014Hydrogen Bond versus \u03c3-Hole Bond<\/em>”\u00a0ChemPhysChem, vol.15, iss. 5, pp.876-884 (2014).\u00a0\u00a0DOI: 10.1002\/cphc.201301176<\/a><\/p>\n

287<\/strong>.\u00a0J. M. Azpiroz, E. Mosconi, J. M. Ugalde, F. De Angelis, “Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs<\/em>”\u00a0Journal of Physical Chemistry C, vol.118, iss.6, pp.3274-3284\u00a0 (2014).\u00a0\u00a0DOI: 10.1021\/jp409182r<\/a><\/p>\n

286<\/strong>.\u00a0J. M. Azpiroz, J. M. Ugalde, I. Infante, “Benchmark Assessment of Density Functional Methods on Group II-VI MX (M= Zn, Cd; X= S, Se, Te) Quantum Dots<\/em>”\u00a0Journal of Chemical Theory and Computation, vol.10, iss.1, pp 76\u201389 (2014).\u00a0 DOI: 10.1021\/ct400513s<\/a><\/p>\n

285<\/strong>. D. Casanova, \u201cElectronic Structure Study of Singlet Fission in Tetracene Derivatives<\/em>“\u00a0<\/em>, Journal of Chemical Theory and Computation, vol.10, pp.324-334 (2014).\u00a0DOI: 10.1021\/ct4007635<\/a><\/p>\n

284<\/strong>. M. Piris, F. Ruip\u00e9rez, J. M. Matxain, \u201cAssessment of the second-order perturbative corrections to PNOF5<\/em>“\u00a0<\/em>, Molecular Physics, vol. 112, iss.5-6, pp.1-8 (2014).\u00a0DOI: 10.1080\/00268976.2013.854933<\/a><\/p>\n

283.<\/strong>\u00a0M. E. Alikhani, F. Fuster, B. Madeb\u00e8ne, S. J Grabowski, \u201cTopological Reaction Sites – Very Strong Chalcogen Bonds<\/em>“, Physical Chemistry Chemical Physics, vol.16, p.2430-2442\u00a0(2014).\u00a0DOI: 10.1039\/C3CP54208D<\/a><\/p>\n

282<\/strong>. S. J. Grabowski, \u201cTetrel bond \u2013 \u03c3-hole bond being a preliminary stage of SN2 reaction<\/em>“,\u00a0Physical Chemistry Chemical Physics, vol.16, p.1824-1834 (2014).\u00a0DOI: 10.1039\/C3CP53369G<\/a><\/p>\n

281<\/strong>.<\/strong>\u00a0P. Lipkowski, S. J. Grabowski, \u201cCould the lithium bond be classified as the \u03c3-hole bond? – QTAIM and NBO analysis<\/em>“, Chemical Physics Letters,\u00a0vol.591, pp.113-118\u00a0(2014).\u00a0DOI: 10.1016\/j.cplett.2013.11.017<\/a><\/p>\n

280.<\/strong> X. Lopez, M. Piris, M. Nakano, B. Champagne \u201cNatural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case”, Journal of Physics B, vol.47, p.015101 (2014). DOI: 10.1088\/0953-4075\/47\/1\/015101<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

318. E. Ramos-Cordoba, P. Salvador, M. Piris, E. Matito, “Two new constraints for the cumulant matrix“, Journal of Chemical Physics, vol.141, pp.234101 (2014). DOI: 10.1063\/1.4903449 317. B. Escribano, E. Akhmatskaya, S. Reich, J. M. Azpiroz, “Multiple-time-stepping generalized hybrid Monte Carlo methods“, Journal of Computational Physics, vol.280, pp.1-20 (2014). DOI: 10.1016\/j.jcp.2014.08.052 316. S. A. Yao, 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-8015","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\/8015","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=8015"}],"version-history":[{"count":113,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/8015\/revisions"}],"predecessor-version":[{"id":9050,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/8015\/revisions\/9050"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=8015"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=8015"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=8015"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}