{"id":9918,"date":"2016-01-07T07:14:13","date_gmt":"2016-01-07T05:14:13","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=9918"},"modified":"2017-11-21T22:41:01","modified_gmt":"2017-11-21T20:41:01","slug":"2016","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2016\/","title":{"rendered":"2016"},"content":{"rendered":"

406. <\/strong>E. Jimenez-Izal, M. Saeys, A. N. Alexandrova, “Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N<\/em>“, J. Phys. Chem. C, vol. 120, pp 21685\u201321690 (2016), DOI: 10.1021\/acs.jpcc.6b07612<\/a><\/p>\n

405.\u00a0 <\/strong>H. Wang, C. Benke, M. Hermann, G. Frenking, S. Agarwal, \u201cStructural Exploration of Phantom Oligoguanidine from Asymmetric Diamine and Guanidine Hydrochloride<\/em>\u201d, Macromol. Chem. Phys., vol. 217, pp. 1834 (2016), DOI: 10.1002\/macp.201600154<\/a>
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404. <\/strong>L. Zhao, M. Hermann, C. Jones, G. Frenking, \u201cReaction Mechanism of the Hydrogermylation\/Hydrostannylation of Unactivated Alkenes with Two-Coordinate E(II) Hydrides (E = Ge, Sn). A Theoretical Study<\/em>\u201d, Chem. Eur. J., vol. 22, pp. 11728 (2016), DOI: 10.1002\/chem.201600666<\/a>
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403.\u00a0<\/strong>Z.-H. Cui, W-S. Yang, L. Zhao, Y.-H. Ding, G. Frenking, \u201cUnusually Short Be-Be Distances With and Without a Bond in Be2F2 and in Molecular Discuses Be2B8 and Be2B7<\/em> \u201c, Angew. Chem., vol.\u00a0 128, pp. 7972 (2016); Angew. Chem. Int. Ed. vol. 55, pp. 7841 (2016), DOI: 10.1002\/anie.201601890<\/a>
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402.\u00a0<\/strong>C. F. Matta, S.A. Sadjadi, D. A. Braden, G. Frenking, \u201cThe Barrier to the Methyl Rotation in Cis-2-Butene and its Isomerization Energy to Trans-2-Butene Revisited<\/em>\u201d , J. Comput. Chem., vol. 37, pp. 143 (2016), DOI: 10.1002\/jcc.24223<\/a>
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401. <\/strong>L. A. Montero-Cabrera, Y. P\u00e9rez-Badell, M. Piris, A. L. Montero-Alejo, J. M. Garc\u00eda de la Vega, A. J. C. Varandas, “Similarity measures between excited singlet and triplet electron densities in linear acenes. An application to singlet fission<\/em>\u201d, J. Mol. Phys., vol. 114, pp.\u00a03650-3657 (2016), DOI: 10.1080\/00268976.2016.1255799<\/a><\/p>\n

400<\/strong>. J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova, “4th International Conference on Chemical Bonding<\/em>“, J. Phys. Chem. A, vol. 120, pp 9353\u20139356 (2016), DOI: 10.1021\/acs.jpca.6b11179<\/a><\/p>\n

399. <\/strong>I. A. Popov, F. X. Pan, X. R. You, L. J. Li, E. Matito, Z. M. Sun, C. Liu, H. J. Zhai, A. I. Boldyrev, “Peculiar All-Metal \u03c3-Aromaticity of [Au2Sb16]4\u2212 Anion in Solid State<\/em>“, Angew. Chem. Int. Ed., vol. 55, pp 15344 (2016), DOI: 10.1002\/anie.201609497<\/a><\/p>\n

398. <\/strong>J. Uranga, O. Lakuntza, E. Ramos Cordoba, J. M. Matxain, Jon I. Mujika, “Computational Study of Radical Initiated Protein Backbone Homolytic Dissociation on All Natural Amino Acids<\/em>“, Phys. Chem. Chem. Phys., vol. 18, pp 30972 – 30981 (2016), DOI: 10.1039\/C6CP06529E<\/a>.
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397. <\/strong>A. C. Aragon\u00e8s, E. Medina, M. Ferrer-Huerta, N. Gimeno, M. Teixid\u00f3, J. Palma, N. Tao, J. M. Ugalde, E. Giralt, I. D\u00edez-P\u00e9rez, V. Mujica, “Measuring the Spin-Polarization Power of a Single Chiral Molecule”, Small, vol. 13, pp. 1602519 (2016), DOI: 10.1002\/smll.201602519<\/a>.<\/p>\n

396. <\/strong>C. Climent, A. Carreras, P. Alemany, D. Casanova, “A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects<\/em>“, Chem. Phys. Lett, vol. 663, pp. 45\u201350 (2016), DOI: 10.1016\/j.cplett.2016.09.054<\/a><\/p>\n

395. <\/strong>A. Heidenreich, B. Gr\u00fcner, M. Rometsch, S. R. Krishnan, F. Stienkemeier, M. Mudrich, “Efficiency of dopant-induced ignition of helium nanoplasmas<\/em>“, New J. Phys., vol. 18, pp. 073046 (2016), DOI: 10.1088\/1367-2630\/18\/7\/073046<\/a>.<\/strong><\/p>\n

394.<\/strong> I. Ru\u00edz-Gonz\u00e1lez, E. Matito, F. J. Holgu\u00edn-Gallego, E. Francisco, A. Mart\u00edn Pend\u00e1s, T. Rocha-Rinza, “Fermi and Coulomb Correlation Effects Upon the Interacting Quantum Atoms Energy Partitio<\/em>n”, Theor. Chem. Acc., vol. 135, pp. 209 (2016), DOI:10.1007\/s00214-016-1957-y<\/a>.<\/p>\n

393.<\/strong> E. Ramos-Cordoba, P. Salvador, E. Matito, “Separation of Dynamic and Nondynamic Correlation<\/em>“, Phys. Chem. Chem. Phys., vol. 18, pp. 24015-24023 (2016), DOI:10.1039\/C6CP03072F<\/a>.<\/p>\n

392. <\/strong>I. Le\u00f3n, F. Ruip\u00e9rez, J. M. Ugalde, L. S. Wang, “Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n = 2, 4, 6) using high-resolution photoelectron spectroscopy<\/em>“, J. Chem. Phys. vol. 145, pp. 064304 (2016), DOI: 10.1063\/1.4960440<\/a><\/p>\n

391. <\/strong>E. Matito, D. Casanova, X. Lopez, J. M. Ugalde, “Exact exchange\u2013correlation functional for the infinitely stretched hydrogen molecule<\/em>“, Theor. Chem. Acc., vol. 135, pp. 226 (2016), DOI:10.1007\/s00214-016-1982-x<\/a>
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390. <\/strong>X. Feng, D. Casanova, A. I. Krylov, “Intra- and Inter-Molecular Singlet Fission in Covalently Linked Dimers<\/em>“, J. Phys. Chem. C, vol. 120, pp 19070\u201319077 (2016), DOI: 10.1021\/acs.jpcc.6b07666<\/a><\/p>\n

389. <\/strong>P. Alam, C. Climent, G. Kaur, D. Casanova, A. R. Choudhury, A. Gupta, P. Alemany, I. R. Laska, “Exploring the origin of \u2018Aggregation-Induced Emission\u2019 activity and mechanofluorochromism in <\/em>organometallic iridium(III) cationic complexes: influence of counter ions<\/em>“, Cryst. Growth Des, vol. 16, pp 5738\u20135752 (2016), DOI: 10.1021\/acs.cgd.6b00810<\/a>
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388.<\/strong> B. Santiago-Gonzalez, A. Monguzzi, J. M. Azpiroz, M. Prato, S. Erratico, M. Campione, R. Lorenzi, J. Pedrini, C. Santambrogio, Y. Torrente, F. De Angelis, F. Meinardi, S. Brovelli, “Permanent excimer superstructures by supramolecular networking of metal quantum clusters”, Science,\u00a0Vol. 353, pp. 571-575 (2016), DOI: 10.1126\/science.aaf4924<\/a><\/p>\n

387. <\/strong>J. M. Mercero, M. Rodriguez-Mayorga, E. Matito, X. Lopez, J. M. Ugalde, “<\/strong>The Electron-pair Density Distribution of the $^{1,3}\\Pi_{\\rm u}$ Excited States of H$_{2}$<\/em>“, Can. J. Chem., vol. 94, pp 998-1001 (2016), DOI: 10.1139\/cjc-2016-0203<\/a><\/p>\n

386.<\/strong> J. Beardmore, X. Lopez, J. I. Mujika, C. Exley, “What is the mechanism of formation of hydroxyaluminosilicates?<\/em>“, Sci. Rep., vol. 6, pp.\u00a030913 (2016), DOI: 10.1038\/srep30913<\/a><\/p>\n

385.<\/strong> R. Huang, H. Phan, T. S. Herng, P. Hu, W. Zeng, S. Q. Dong, S. Das, Y. Shen, J. Ding, D. Casanova, J. Wu, “Higher order pi-conjugated polycyclic hydrocarbons with open-shell singlet ground state: nonazethrene versus nonacene<\/em>“, J. Am. Chem. Soc., vol. 138, pp 10323\u201310330 (2016), DOI:10.1021\/jacs.6b06188<\/a><\/p>\n

384. <\/strong>S. J. Grabowski, J. M. Ugalde, D. G. Andrada, G. Frenking, “Comparison of Hydrogen and Gold Bonding in [XHX]\u2212, [XAuX]\u2212, and Isoelectronic [NgHNg]+, [NgAuNg]+ (X=Halogen, Ng=Noble Gas)<\/em>“, Chem. Eur. J., vol. 22, pp. 11317\u201311328 (2016), DOI: 10.1002\/chem.201601392<\/a><\/p>\n

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383. <\/strong>J. Cepeda, E. San Sebastian, D. Padro, A. Rodr\u00edguez-Di\u00e9guez, J. A. Garc\u00eda, J. M. Ugalde, J. M. Seco, “A Zn based coordination polymer exhibiting long-lasting phosphorescence<\/em>“, Chem. Commun., vol.\u00a052, pp. 8671-8674 (2016), DOI: 10.1039\/C6CC03242G<\/a>
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382<\/strong>. A. Ruiz de Luzuriaga, J. M. Matxain, F. Ruip\u00e9rez, R. Martin, J. M. Asua, G. Cabanero, I. Odriozola, “Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks<\/em>“, J. Mater. Chem. C, vol. 4, pp. 6220-6223(2016),\u00a0 DOI: 10.1039\/C6TC02383E<\/a><\/p>\n

381<\/strong>. S. Das, T. S. Herng, J. L. Zafra, P. Mayorga Burrezo, M. Kitano, M. Ishida, T. Y. Gopalakrishna, P. Hu, A. Osuka, J. Casado, J. Ding, D. Casanova, J. Wu, “Fully-fused Quinoidal\/Aromatic Carbazole Macrocycles with Poly-radical Characters<\/em>“, J. Am. Chem. Soc., vol. 138, pp 7782\u20137790 (2016), DOI: 10.1021\/jacs.6b04539<\/a><\/p>\n

380<\/strong>. S. J. Grabowski, “Analysis of Hydrogen Bonds in Crystals<\/em>“, Crystals, vol. 6, pp 59 (2016) DOI: 10.3390\/cryst6050059<\/a>
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379<\/strong>. S. J. Grabowski, “Complexes of carborane acids linked by strong hydrogen bonds; acidity scales<\/em>“, Phys. Chem. Chem. Phys., vol. 18, pp. 16152-16160 (2016), DOI: 10.1039\/C6CP02867E<\/span><\/a><\/p>\n

378. <\/strong>I. Mitxelena, M. Piris, \u201cMolecular Electric Moments calculated by using Natural Orbital Functional Theory<\/em>\u201d, J. Chem. Phys. vol. 144, pp. 204108 (2016) DOI: 10.1063\/1.4951685<\/a><\/p>\n

377<\/strong>.\u00a0 D. Casanova, A. J. M. Matxain, J. M. Ugalde, “Plasmonic Resonances in the Al\u221213 Cluster: Quantification and Origin of Exciton Collectivity<\/em>“, J. Phys, Chem. C, vol. 120, pp 12742\u201312750 (2016), DOI: 10.1021\/acs.jpcc.6b03210<\/a><\/p>\n

376. <\/strong>A. B. Garc\u00eda-Arribas, E. Axpe, J. I. Mujika, D. M\u00e9rida, J. V. Busto, J. Sot, A. Alonso, X. Lopez, J. A. Garc\u00eda, J. M. Ugalde, F. Plazaola, F. M. Go\u00f1i, “Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers as Observed by Positron Annhilation Lifetime Spectroscopy and Molecular Dynamics Simulations<\/em>“, Langmuir<\/span>, vol. 32, pp 5434\u20135444 (2016), DOI: 10.1021\/acs.langmuir.6b00927<\/a>
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375. <\/strong>S. J. Grabowski, F. Ruip\u00e9rez “Dihydrogen bond interactions as a results of H2<\/sub><\/small> cleavage at Cu, Ag and Au centres”, Phys. Chem. Chem. Phys., vol. 18, pp. 12810-12818 (2016) DOI: 10.1039\/c6cp00046k<\/a><\/p>\n

374. <\/strong>A. Prlj, M. E. Sandoval-Salinas, D. Casanova, D. Jacquemin, C. Corminboeuf, “Low Lying \u03c0\u03c0* State of Heteroaromatic Molecules: A Challenge for Excited State Methods<\/em>“, <\/strong>J. Chem. Theory Comput., vol. 12, pp 2652\u20132660 (2016), DOI: 10.1021\/acs.jctc.6b00245<\/a><\/p>\n

373.<\/strong> X. Min, L. A. Popov, F. X. Pan, L. J. Li, E. Matito, Z. M. Sun, L. S. Wang, A. I. Boldyrev, “All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions<\/em>“, Angew. Chem. Int. Ed. vol. 55, pp. 5531\u20135535 (2016)\u00a0 DOI: 10.1002\/anie.201600706<\/span><\/a><\/p>\n

372. <\/strong>M. Piris, N. H. March, \u201cPotential energy curves for P2 and P2+ constructed from a strictly N-representable natural orbital functional<\/em>\u201d, Phys. Chem. Liq., vol. 54, pp 797-801 (2016), DOI: 10.1080\/00319104.2016.1166364<\/a><\/p>\n

371. <\/strong>A. Deveson, D. Cremer, G. Frenking, M. Piris, S. Shaik, “Why Does C2 Cause so Many Problems?<\/em>“, Chemistry Views (2016), Published Online DOI: 10.1002\/chemv.201600022<\/a><\/p>\n

370. <\/strong>R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. J. Grabowski, J. M. Ugalde, “Structural and optical properties of the naked and passivated Al5<\/span>Au5<\/span> bimetallic nanoclusters<\/em>” J. Chem. Phys., vol. 144, pp 114302 (2016) DOI: 10.1063\/1.4943129<\/a><\/p>\n

369. <\/strong>R. Grande-Aztatzi,\u00a0J. M. Mercero, J. M. Ugalde, “The stability of biradicaloid versus closed-shell [E(\u03bc-XR)]2<\/sub> (E = P, As; X = N, P, As) rings. Does aromaticity play a role?<\/em>” Phys. Chem. Chem. Phys., vol. 18, pp 11879-11884 (2016), DOI: 10.1039\/C5CP07263H<\/a><\/p>\n

368. <\/strong>S. J. Grabowski, “[FHF]\u2212\u2014The Strongest Hydrogen Bond under the Influence of External Interactions<\/em>“, Crystals, vol. 6, pp 3-20 (2016) DOI: 10.3390\/cryst6010003<\/a><\/p>\n

367.<\/strong> E. Matito, “An electronic aromaticity index for large rings<\/em>“,\u00a0Phys. Chem. Chem. Phys., vol. 18, pp 11839-11846 (2016), DOI: 10.1039\/C6CP00636A<\/a><\/p>\n

366<\/strong>.\u00a0 M. Rodr\u00edguez-Mayorga, E. Ramos-Cordoba, P. Salvador, M. Sol\u00e0, E. Matito, “Bonding description of the Harpoon mechanism<\/em>“, Mol. Phys., vol. 114, pp 1345 (2016) DOI: 10.1080\/00268976.2015.1121297<\/a><\/span><\/p>\n

365<\/strong>. E. Ruggiero, C. Garino, J. C. Mareque-Rivas, A. Habtemariam, L. Salassa, “Upconverting Nanoparticles Prompt Remote Near-Infrared Photoactivation of Ru(II) Complexes<\/em>“, Chem. Eur. J., vol. 22, pp. 2801-2811 (2016), DOI: <\/span>10.1002\/chem.201503991<\/span><\/a><\/p>\n

364. <\/strong>R. Grande-Aztatzi, E. Formoso, J. I. Mujika, J. M. Ugalde, X. Lopez, \u201cPhosphorylation Promotes Al(III) Binding to Proteins: GEGEGSGG as a case study<\/em>\u201d,\u00a0 Phys. Chem. Chem. Phys., vol. 18, pp. 7197-7207 (2016), DOI: 10.1039\/C5CP06379E <\/span><\/a><\/p>\n

363. <\/strong>M. Piris, X. Lopez, J. M. Ugalde, \u201cThe Bond Order of C2 from an Strictly N-Representable Natural Orbital Energy Functional Perspective<\/em>\u201d,\u00a0 Chem, Eur. J. vol. 22,\u00a0 pp. 1-8 (2016), DOI: 10.1002\/chem.201504491<\/span><\/a><\/p>\n

362<\/strong>.\u00a0 D. Casanova, A. I. Krylov, \u00a0“Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems<\/em>“,\u00a0J. Chem. Phys. vol. 144, pp. 014102 (2016),\u00a0DOI: 10.1063\/1.4939222<\/a><\/p>\n

361<\/strong>. \u00a0J.\u00a0M. Matxain, J. M. Asua and F. Ruip\u00e9rez, \u00a0“Design of new disulfide-based organic compounds for the improvement of self-healing materials<\/em>“,\u00a0Phys. Chem. Chem. Phys., vol. 18, pp. 1758-1780 (2016),\u00a0DOI: 10.1039\/C5CP06660C<\/a><\/p>\n

360.<\/strong> \u00a0M. Piris, N. H. March, “Chemical and Ionization Potentials: Relation via the Pauli Potential and NOF Theory<\/em>\u201d,\u00a0Int. J. Quantum Chem. vol. 116, pp.\u00a0805\u2013818 (2016).\u00a0DOI: 10.1002\/qua.25039<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

406. E. Jimenez-Izal, M. Saeys, A. N. Alexandrova, “Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N“, J. Phys. Chem. C, vol. 120, pp 21685\u201321690 (2016), DOI: 10.1021\/acs.jpcc.6b07612 405.\u00a0 H. Wang, C. Benke, M. Hermann, G. Frenking, S. Agarwal, \u201cStructural Exploration of Phantom Oligoguanidine from Asymmetric Diamine and Guanidine Hydrochloride\u201d, Macromol. Chem. Phys., […]<\/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-9918","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\/9918","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=9918"}],"version-history":[{"count":89,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/9918\/revisions"}],"predecessor-version":[{"id":9922,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/9918\/revisions\/9922"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=9918"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=9918"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=9918"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}