{"id":8966,"date":"2014-12-19T11:36:32","date_gmt":"2014-12-19T09:36:32","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=8966"},"modified":"2018-02-21T19:39:26","modified_gmt":"2018-02-21T17:39:26","slug":"2015","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2015\/","title":{"rendered":"2015"},"content":{"rendered":"

359<\/strong>. A. Heidenreich, \u201cLaser energy deposition in nanodroplets and nuclear fusion driven by Coulomb explosion<\/em>\u201c, Adv. Chem. Phys. vol. 157, pp. 165 (2015). DOI: 10.1002\/9781118959602.ch14<\/a><\/p>\n

358<\/strong>. Q. Zhang, W.-L. Li, C. Xu, M. Chen, M. Zhou, J. Li, D. M. Andrada, G. Frenking \u201cFormation and Characterization of the Boron Dicarbonyl Complex [B(CO)2]<\/em>-\u201c, Angew. Chem. vol. 127, pp. 11230 (2015); Angew. Chem. Int. Ed. vol. 54, pp. 11078 (2015), DOI: 10.1002\/anie.201503686<\/a><\/p>\n

357<\/strong>. T. J. Hadlington, J. Li, M. Hermann, A. Davey, G. Frenking, C. Jones, \u201cReactivity of Amido-Digermynes, LGeGeL (L = Bulky Amide), Towards Olefins and Related Molecules: Facile Reduction, C-H Activation and Reversible Cycloaddition of Unsaturated Substrate<\/em>” , Organometallics vol. 34, pp. 3175 (2015), DOI: 10.1021\/acs.organomet.5b00206<\/a><\/p>\n

356<\/strong>. \u00a0J. Cioslowski, M. Piris, E. Matito, \u00a0“Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms<\/em>“,\u00a0J. Chem. Phys. vol. 143, pp. 214101 (2015),\u00a0DOI: 10.1063\/1.4936583<\/a><\/p>\n

355<\/strong>. J. Uranga, J. I. Mujika, J. M. Matxain, “\u00b7OH Oxidation Towards S- and OH- Containing Amino Acids<\/em>\u201d, J. Phys. Chem. B. vol.\u00a0119, pp 15430\u201315442\u00a0(2015). DOI:\u00a010.1021\/acs.jpcb.5b09825<\/a><\/p>\n

354<\/strong>. X. Lopez, M. Piris, \u201cPNOF5 Calculations Based on the \u201cThermodynamic Fragment Energy Method\u201d: CnH2n+2 (n=1,10) and (FH)n (n=1,8) as test cases<\/em>\u201d,\u00a0Theor. Chem. Acc., vol. 134, pp. 151 \u00a0<\/strong>(2015). DOI: 10.1007\/s00214-015-1756-x<\/a><\/p>\n

353.<\/strong> E. Ramos-Cordoba, X. Lopez, M. Piris, E. Matito,\u00a0\u201cH4: A Challenging System For Natural Orbital Functional approximations<\/em>\u201d,\u00a0J. Chem. Phys. vol. 143, pp. 164112 (2015).\u00a0DOI: 10.1063\/1.4934799<\/a><\/p>\n

352.<\/strong> X. Lopez, M. Piris, F. Ruip\u00e9rez, J. M. Ugalde, “Performance of PNOF6 for Hydrogen Abstraction Reactions<\/em>“, J. Phys. Chem. A, vol. 119, pp. 6981 (2015). DOI: 10.1021\/acs.jpca.5b01585<\/a>.<\/p>\n

351.<\/strong> M. Piris, N. H. March, “Low-lying Isomers of Free-space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6<\/em>“, J. Phys. Chem. A, vol. 119, \u00a0pp. 10190\u201310194, \u00a0(2015). DOI: 10.1021\/acs.jpca.5b02788.<\/a><\/p>\n

350.<\/strong> C. D. Cruz, P. R. Christensen, E. L. Chronister, D. Casanova, M. O. Wolf, C. J. Bardeen, “Sulfur-bridged terthiophene dimers: how sulfur oxidation state controls inter-chromophore electronic coupling<\/em>“, J. Am. Chem. Soc., vol. 137, pp. 12552\u201312564, (2015). DOI: 10.1021\/jacs.5b05457<\/a>.<\/p>\n

349.<\/strong> E. Formoso, J. I. Mujika, S. J. Grabowski, X. Lopez, “Aluminum and its effect in the equilibrium between folded\/unfolded conformation of NADH<\/em>“, J. Inorg. Biochem., vol. 152, pp. 139-146 (2015). DOI: 10.1016\/j.jinorgbio.2015.08.017<\/a>.<\/p>\n

348.<\/strong> D. M. Andrada, G. Frenking, “Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L)2 (L=NHCMe, CAACMe, PMe3)<\/em>“,\u00a0Angew. Chem. Int. Edit., vol. 54, pp. 12319\u201312324 (2015). DOI: 10.1002\/anie.201502450<\/a>.<\/p>\n

347. <\/strong>L. Zhao, C. Jones, G. Frenking, “Reaction Mechanism of the Symmetry-Forbidden [2+2] Addition of Ethylene and Acetylene to Amido-Substituted Digermynes and Distannynes Ph2<\/sub>N- EE-NPh2<\/sub>, (E=Ge, Sn): A Theoretical Study<\/em>“, Chem. Eur. J., vol. 21, pp. 12405\u201312413, (2015). DOI: 10.1002\/chem.201501457<\/a>.<\/p>\n

346. <\/strong>N. Holzmann, M. Hermann, Gernot Frenking, “The boron\u2013boron triple bond in NHC\u2192BB\u2190NHC<\/em>“, Chem. Sci., vol. 6, pp. 4089-4094, (2015). DOI: 10.1039\/C5SC01504A<\/a>.<\/p>\n

345.<\/strong> N. B. Luque, J. I. Mujika, E. Formoso, X. Lopez, “Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study<\/em>“, RSC Adv. vol. 5, pp. 63874 (2015). DOI:\u00a010.1039\/c5ra06796k<\/a>.<\/p>\n

344.<\/strong> S. J. Grabowski, “Triel Bonds, \u03c0-Hole-\u03c0-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene<\/em>“, Molecules vol. 20, pp. 11297-11316 (2015). DOI:\u00a010.3390\/molecules200611297<\/a>.<\/p>\n

343.<\/strong> J. M. Mercero, A. Boldyrev, G. Merino, J. M. Ugalde, “Recent developments and future prospects of all-metal aromatic compounds”, Chem. Soc. Rev., vol. 44, pp. 6519-6534 (2015)\u00a0DOI:\u00a010.1039\/C5CS00341E<\/a>.<\/p>\n

342. <\/strong> J. M. Mercero, E. Matito, F. Ruip\u00e9rez, I. Infante, X. Lopez, J. M. Ugalde, “The Electronic Structure of the Al–<\/sup>3<\/sub> Anion: Is it Aromatic?<\/em>\u201d, Chem. Eur. J., vol. 21, pp. 9610\u20139614 (2015). DOI: 10.1002\/chem.201501350<\/a>.<\/p>\n

341. <\/strong>A. Ramirez-Manzanares, J. Pe\u00f1a, J. M. Azpiroz, G. Merino, “A hierarchical algorithm for molecular similarity (H-FORMS)<\/em>\u201d, J. Comput. Chem., vol. 36, pp. 1456\u20131466 (2015). DOI: 10.1002\/jcc.23947<\/a>.<\/p>\n

340. <\/strong>J. M. Azpiroz, E. Mosconi, J. Bisquert, F. De Angelis, “
\nDefects Migration in Methylammonium Lead Iodide and their Role in Perovskite Solar Cells Operation<\/em>\u201d, Energy Environ. Sci., vol. 8, pp. 2118-2127 (2015). DOI: 10.1039\/C5EE01265A<\/a>.<\/p>\n

339. <\/strong>A. V. Luzanov, D. Casanova, X. Feng, A. I. Krylov, “Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis<\/em>\u201d, J. Chem. Phys.,\u00a0\u00a0vol. 142, pp. 224104 (2015). DOI: 10.1063\/1.4921635<\/a>.<\/p>\n

338. <\/strong>J. M. Azpiroz, I. Infante, F. De Angelis, “First-Principles Modeling of Core\/Shell Quantum Dot Sensitized Solar Cells<\/em>\u201d, J. Phys. Chem. C, vol.\u00a0119, pp. 12739\u201312748 (2015).\u00a0\u00a0 DOI: 10.1021\/acs.jpcc.5b02987<\/a>.<\/p>\n

337.<\/strong> E. Axpe, A. B. Garc\u00eda-Arribas, J. I. Mujika, D. Merida, A. Alonso, X. Lopez, J. A. Garcia, J. M. Ugalde, F. M. Go\u00f1i, F. Plazaola, “Ceramide increases free volume voids in DPPC membranes<\/em>\u201d, RSC Adv., vol.\u00a05, pp. 44282-44290 (2015). DOI: 10.1039\/C5RA05142H<\/a>.<\/p>\n

336. <\/strong>D. Casanova, “Bright Fission: Singlet Fission into a Pair of Emitting States<\/em>\u201d, J. Chem. Theory Comput., vol. 11, pp. 2642-2650 (2015). DOI: 10.1021\/acs.jctc.5b00144<\/a>.<\/p>\n

335. <\/strong> A. Habtemariam, C. Garino, E. Ruggiero, S. Alonso-de Castro, J. C. Mareque-Rivas, L. Salassa, “Photorelease of Pyridyl Esters in Organometallic Ru(II) Arene Complexes<\/em>\u201d, Molecules, vol. 20, pp. 7276-7291 (2015). DOI:\u00a010.3390\/molecules20047276<\/a>.<\/p>\n

334.<\/strong> S. J. Grabowski, “Cleavage of hydrogen by activation at a single non-metal centre \u2013 towards new hydrogen storage materials”<\/em>, Phys. Chem. Chem. Phys., vol.\u00a017, pp. 13539-13546 (2015).\u00a0 DOI:\u00a010.1039\/C5CP00219B<\/a>.<\/p>\n

333.<\/strong> J. M. Azpiroz, E. Ronca, F. de Angelis, “Photoinduced Energy Shift in Quantum-Dot-Sensitized TiO2<\/sub>: A First-Principles Analysis<\/em>“, J. Phys. Chem. Lett., vol. 6, pp. 1423-1429 (2015).\u00a0 DOI: 10.1021\/acs.jpclett.5b00393<\/a>.<\/p>\n

332.<\/strong> S. C. Boehme, J. M. Azpiroz, Y. V. Aulin, F. C. Grozema, D. Vanmaekelbergh, L. D. A. Siebbeles, I. Infante, A. J. Houtepen, “Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids<\/em>“, Nano Lett., vol. 15, pp. 3056\u20133066 (2015).\u00a0 DOI: 10.1021\/acs.nanolett.5b00050<\/a>.<\/p>\n

331.<\/strong> M. Piris, N. H. March, “Is the Hartree-Fock prediction that the chemical potential m of non-relativistic netural atoms is equal to minus the ionization potential I sensitive to electron correlation?<\/em>” Phys. Chem. Liq., vol. 53, pp. 696-705 (2015). DOI: 10.1021\/acs.nanolett.5b00050<\/a><\/p>\n

330<\/strong>. O. Varnavski, N. Abeyasinghe, J. Arag\u00f3, J.J. Serrano-P\u00e9rez, E. Ort\u00ed, J.T. L\u00f3pez, K. Takimiya, D. Casanova, J. Casado, T. Goodson III, “High yield of triplet generation via intramolecular singlet exciton fission in a quinoidal bithiophene<\/em>“, J. Phys. Chem. Lett.,\u00a0vol. 6, pp. 1375-1384 (2015); DOI: 10.1021\/acs.jpclett.5b00198<\/a>.<\/p>\n

329<\/strong>. S. J. Grabowski, “\u03c0-Hole Bonds: Boron and Aluminum Lewis Acid Centers<\/em>“, ChemPhysChem, vol. 16, pp. 1470\u20131479 (2015); \u00a0DOI: 10.1002\/cphc.201402876<\/a>.<\/p>\n

328<\/strong>. E. Formoso, V. Limongelli, M. Parrinello, “Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase<\/em>“,\u00a0Sci. Rep., vol. 5, pp. 8425 (2015); \u00a0DOI: 10.1038\/srep08425<\/a>.<\/p>\n

327.<\/strong> D. Casanova, \u201cTheoretical investigations of the perylene electronic structure: monomer, dimers and excimers<\/em>\u201d, Int. J. Quantum Chem.,\u00a0vol. 115, pp. 442-452 (2015).\u00a0DOI: 10.1002\/qua.24869<\/a><\/p>\n

326.<\/strong> \u00dc. A. Laskay, Y. O. Tsybin, C. Garino, L. Salassa, A. Casini, \u201cGold fingers motives formation studied via high-resolution mass spectrometry and in-silico methods<\/em>\u201d, Chem. Commun., vol. 51, pp. 1612-1615 (2015).\u00a0DOI:10.1039\/c4cc07490d<\/a><\/p>\n

325<\/strong>. J. M. Azpiroz, J. M. Ugalde, L. Etgar, \u00a0 I. Infante, \u00a0F. de Angelis, “The Effect of TiO2 Morphology on the Electron Injection Efficiency in PbS Quantum Dot Solar Cells: a First-Principles Study<\/em>“, Phys. Chem. Chem. Phys., vol.\u00a017, pp. 6076-6086 (2015).\u00a0DOI:10.1039\/C4CP04976D<\/a><\/p>\n

324<\/strong>. G. Merino, \u00a0 R. Grande-Aztatzi, \u00a0 J. L. Cabellos, \u00a0 R. Islas, \u00a0 I. Infante, \u00a0 J. M. Mercero, A. Restrepo, “Planar Pentacoordinate Carbons in CBe54- Derivatives<\/em>“, Phys. Chem. Chem. Phys., vol.\u00a017, pp. 4620-4624\u00a0(2015).\u00a0 DOI: 10.1039\/C4CP05659K<\/a><\/p>\n

323<\/strong>. C. Giansante, I. Infante, E. Fabiano, R. Grisorio, G. P. Suranna, and G. Gigli, “\u2018Darker-than-Black\u2019 PbS Quantum Dots: Enhancing Optical Absorption of Colloidal Semiconductor Nanocrystals via Short Conjugated Ligands<\/em>“, J. Am. Chem. Soc. vol.\u00a0137, pp. 1875\u20131886 (2015). DOI: 10.1021\/ja510739q<\/a><\/p>\n

322<\/strong>. E. Rezabal, J. M. Asua, J. M. Ugalde, “Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors<\/em>“, Organometallics, vol. 34, \u00a0pp. 373-380 (2015) DOI: 10.1021\/om5011947<\/a><\/p>\n

321<\/strong>. Y. Shao, …, D. Casanova, et al., “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package<\/em>“, Mol. Phys., vol. 113, pp. 184-215 (2015). DOI: 10.1080\/00268976.2014.952696<\/a><\/p>\n

320<\/strong>. S J. Grabowski, “Lewis acid\u2013Lewis base interactions: From NFH3<\/sub>+<\/sup>\u22efNCH and NF4<\/sub>+<\/sup>\u22efNCH complexes to NFH3<\/sub>+<\/sup>\u22ef(NCH)n<\/sub><\/em> and NF4<\/sub>+<\/sup>\u22ef(NCH)n<\/sub><\/em> clusters<\/em>” Comput. Theor. Chem., vol. 1053, pp. 289-297\u00a0(2015). DOI: 10.1016\/j.comptc.2014.08.004<\/a><\/p>\n

319<\/strong>. I. Alkorta, J. Elguero, S J. Grabowski, “Pnicogen and hydrogen bonds: complexes between PH3<\/sub>X+<\/sup> and PH2<\/sub>X systems<\/em>“, Phys. Chem. Chem. Phys., vol. 17, pp. 3261-3272 (2015). DOI:10.1039\/c4cp04840g<\/a><\/p>\n

 <\/p>\n","protected":false},"excerpt":{"rendered":"

359. A. Heidenreich, \u201cLaser energy deposition in nanodroplets and nuclear fusion driven by Coulomb explosion\u201c, Adv. Chem. Phys. vol. 157, pp. 165 (2015). DOI: 10.1002\/9781118959602.ch14 358. Q. Zhang, W.-L. Li, C. Xu, M. Chen, M. Zhou, J. Li, D. M. Andrada, G. Frenking \u201cFormation and Characterization of the Boron Dicarbonyl Complex [B(CO)2]-\u201c, Angew. Chem. vol. […]<\/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-8966","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\/8966","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=8966"}],"version-history":[{"count":84,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/8966\/revisions"}],"predecessor-version":[{"id":11322,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/8966\/revisions\/11322"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=8966"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=8966"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=8966"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}