{"id":11163,"date":"2018-01-07T22:08:04","date_gmt":"2018-01-07T20:08:04","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=11163"},"modified":"2019-05-24T11:01:41","modified_gmt":"2019-05-24T09:01:41","slug":"2018","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2018\/","title":{"rendered":"2018 (Total=54)"},"content":{"rendered":"<ul>\n<li>\nAuthors: W. Su, S. Pan, X. Sun, S. Wang, L. Zhao, G. Frenking, C. Zhu<br \/>\nTitle: Double Dative Bond Between Divalent Carbon(0) and Uranium<br \/>\nJournal: Nature Commun.<br \/>\nVolume: 9<br \/>\nPages: 4997<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-018-07377-6\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-018-07377-6<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C. Foroutan-Nejad, M. Straka, I. Fern\u00e1ndez, G. Frenking<br \/>\nTitle: Buckyball Difluoride F2\u2013@C60+; a Single-Molecule Crystal<br \/>\nJournal: Angew. Chem.<br \/>\nVolume: 130<br \/>\nPages: 14127<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/ange.201809699\" target=\"_blank\" rel=\"noopener\">10.1002\/ange.201809699<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C. Foroutan-Nejad, M. Straka, I. Fern\u00e1ndez, G. Frenking<br \/>\nTitle: Buckyball Difluoride F2\u2013@C60+; a Single-Molecule Crystal<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume:  57<br \/>\nPages: 13931<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201809699\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.201809699<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: G. Wang, L. Pecher, G. Frenking, H. V. R. Dias<br \/>\nTitle: Vinyltrifluoroborate complexes of silver supported by N-heterocyclic carbenes<br \/>\nJournal: Eur. J. Inorg. Chem.<br \/>\nVolume: 37<br \/>\nPages: 4142-4152<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/ejic.201800899\" target=\"_blank\" rel=\"noopener\">10.1002\/ejic.201800899<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Zhao, M. von Hopffgarten, D. M. Andrada, G. Frenking<br \/>\nTitle: Energy decomposition analysis<br \/>\nJournal: WIREs Comput. Mol. Sci.<br \/>\nVolume: 8<br \/>\nPages: e1345<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/wcms.1345\" target=\"_blank\" rel=\"noopener\">10.1002\/wcms.1345<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: David De Sancho, J\u00f6rg Sch\u00f6nfelder, Robert B. Best , Raul Perez-Jimenez, and Victor Mu\u00f1oz<br \/>\nTitle: Instrumental Effects in the Dynamics of an Ultrafast Folding Protein under Mechanical Force<br \/>\nJournal: J. Phys. Chem. B<br \/>\nVolume: 122<br \/>\nPages: 11147\u201311154<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcb.8b05975\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcb.8b05975<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. V. Duong, E. Matito, M. Sol\u00e0, H. Behzadi, M. J. Momenie, and M. T. Nguyen<br \/>\nTitle: The Electronic Structure and Stability of Germanium Tubes Ge30H12 and Ge33H12<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 20<br \/>\nPages: 23467-23479<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/c8cp03737j\" target=\"_blank\" rel=\"noopener\">10.1039\/c8cp03737j<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:\u00a0S. J. Grabowski<br \/>\nTitle:\u00a0Magnesium Bonds: From Divalent Mg Centres to Trigonal and Tetrahedral Coordination<br \/>\nJournal:\u00a0ChemistrySelect<br \/>\nVolume: 3<br \/>\nPages: 3147\u20133154<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/slct.201703137\" target=\"_blank\" rel=\"noopener\">10.1002\/slct.201703137<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:\u00a0S. J. Grabowski<br \/>\nTitle:\u00a0Coordination of Be and Mg Centres by HCN Ligands \u2013 Be\u2026N and Mg\u2026N Interactions<br \/>\nJournal:\u00a0ChemPhysChem<br \/>\nVolume: 19<br \/>\nPages: 1830\u20131840<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201800274\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201800274<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:\u00a0S. J. Grabowski<br \/>\nTitle:\u00a0Tetrel Bonds with &#8211; Electrons Acting as Lewis Bases\u2014Theoretical Results and Experimental Evidences<br \/>\nJournal:\u00a0Molecules<br \/>\nVolume: 23<br \/>\nPages: 1183<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules23051183\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules23051183<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Jose I. Santos, Iv\u00e1n Rivilla, Fernando P. Coss\u00edo, Jon M. Matxain, Marek Grzelczak, Shobeir K. S. Mazinani, Jesus M. Ugalde, and Vladimiro Mujica<br \/>\nTitle: Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance<br \/>\nJournal: ACS Nano<br \/>\nVolume: 12<br \/>\nPages: 11426\u201311433<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.8b06467\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.8b06467<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Michael Kelbg, Andreas Heidenreich, Lev Kazak, Michael Zabel, Bennet Krebs, Karl-Heinz Meiwes-Broer, and Josef Tiggesba\u0308umker<br \/>\nTitle:   Comparison of Electron and Ion Emission from Xenon Cluster-Induced Ignition of Helium Nanodroplets<br \/>\nJournal: The Journal of Physical Chemistry A<br \/>\nVolume:  122<br \/>\nPages:   8107-8113<br \/>\nYear:    2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.8b06673\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.8b06673<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: W. Li, J. Tang, D. Casanova, O. V. Prezhdo<br \/>\nTitle: Time-domain ab initio analysis rationalizes the unusual temperature dependence of charger<br \/>\nCarrier relaxation in lead halide perovskite<br \/>\nJournal: ACS Energy Letters<br \/>\nVolume: 3<br \/>\nPages: 2713-2720<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsenergylett.8b01608\" target=\"_blank\" rel=\"noopener\">10.1021\/acsenergylett.8b01608<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Iker Le\u00f3n, Fernando Ruip\u00e9rez, Jesus M. Ugalde, Lai-Sheng Wang<br \/>\nTitle: Probing the structures and bonding of auropolyynes, Au-(C C)-Au- (n=1-3), using high-resolution photoelectron imaging<br \/>\nJournal: Journal of Chemical Physics<br \/>\nVolume: 149<br \/>\nPages: 144307<br \/>\nYear:  2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/1.5040336\" target=\"_blank\" rel=\"noopener\">10.1063\/1.5040336<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Lorenzo Vallan, Esteban P. Urriolabeitia, Fernando Ruip\u00e9rez, Jon M. Matxain, Ruben Canton-Vitoria, Nikos Tagmatarchis, Ana M. Benito, Wolfgang K. Maser<br \/>\nTitle: Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots<br \/>\nJournal: Journal of the American Chemical Society<br \/>\nVolume: 140<br \/>\nPages: 12862-12869<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.8b06051\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.8b06051<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: O. Uranga-Barandiaran, M. Catherin, E. Zaboroba, A. D\u2019Al\u00e9o, F. Fages, F. Castet, D. Casanova<br \/>\nTitle: Optical Properties of Quadrupolar and Bi-Quadrupolar Dyes: Intra and Inter Chromophoric Interactions<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 20<br \/>\nPages: 24623-24632<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP05048A\" target=\"_blank\" rel=\"noopener\">10.1039\/C8CP05048A<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J\u00f6rg Sch\u00f6nfelder, David De Sancho, Ronen Berkovich, Robert B. Best, Victor Mu\u00f1oz, Raul Perez-Jimenez<br \/>\nTitle: Reversible two-state folding of the ultrafast protein gpW under mechanical force<br \/>\nJournal: Communications Chemistry<br \/>\nVolume:1<br \/>\nPages: 59<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s42004-018-0060-9\" target=\"_blank\" rel=\"noopener\">10.1038\/s42004-018-0060-9<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Ondrej Dyck, Songkil Kim, Elisa Jimenez-Izal, Anastassia N. Alexandrova, Sergei V. Kalinin, Stephen Jesse<br \/>\nTitle: Building Structures Atom-by-Atom via Electron Beam Manipulation<br \/>\nJournal: Small<br \/>\nVolume: 14<br \/>\nPages: 1801771- 1801779<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/smll.201801771\" target=\"_blank\" rel=\"noopener\">10.1002\/smll.201801771<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: D. Yuan, S. Medina, P. Mayorga, L. Ren, M. E. Sandoval-Salinas, S. J. Grabowski, D. Casanova, X. Zhu, J. Casado<br \/>\nTitle: Thieno[3,4-c]pyrrole-4,6-dione Oligothiophenes Have Two Crossed Paths for Electron Delocalization<br \/>\nJournal: Chemistry A European Journal<br \/>\nVolume: 24<br \/>\nPages: 13523-13534<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201801880\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.201801880<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: E. Jimenez-Izal, H. Zhai, J.-Y. Liu, A. N. Alexandrova<br \/>\nTitle: Nanoalloying MgO-Deposited Pt Clusters with Si for Controlling the Selectivity of Alkane Dehydrogenation<br \/>\nJournal: ACS Catalysis<br \/>\nVolume: 8<br \/>\nPages: 8346-8356<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acscatal.8b02443\" target=\"_blank\" rel=\"noopener\">10.1021\/acscatal.8b02443<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:  D. L\u00f3pez-Caballeira, D. Casanova, F. Ruip\u00e9rez<br \/>\nTitle: Potential use of squarates and croconates as singlet fission sensitizers<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 19<br \/>\nPages: 2224-2233<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201800329\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201800329<\/a><\/li>\n<\/ul>\n<ul>\n<ul>\n<li>Authors: G. Dalla Torre, J. I. Mujika, E. Formoso, E. Matito, M. J. Ramos, X. Lopez<br \/>\nTitle: Tuning the affinity of catechols and salicylic acids towards Al( III ): characterization of Al\u2013chelator interactions<br \/>\nJournal: Dalton Trans.<br \/>\nVolume: 47<br \/>\nPages: 9592-9607<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/c8dt01341a\" target=\"_blank\" rel=\"noopener\">10.1039\/c8dt01341a<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: M. Piris<br \/>\nTitle: Dynamic electron-correlation energy in the NOF-MP2 method from the orbital-invariant perturbation theory<br \/>\nJournal: Physical Review A<br \/>\nVolume: 98<br \/>\nPages: 022504<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevA.98.022504\" target=\"_blank\" rel=\"noopener\">10.1103\/PhysRevA.98.022504<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: D. Casanova<br \/>\nTitle: Theoretical Modeling of Singlet Fission<br \/>\nJournal: Chemical Reviews<br \/>\nVolume: 118<br \/>\nPages: 7164-7207<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.chemrev.7b00601\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.chemrev.7b00601<\/a><\/li>\n<\/ul>\n<ul>\n<ul>\n<li>Authors: Ouissam El Bakouri, Ver\u00f2nica Postils, Marc Garcia-Borr\u00e0s, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Sol\u00e0<br \/>\nTitle: Metal Cluster Electrides: A New Type of Molecular Electrides with Delocalised Polyattractor Character.<br \/>\nJournal: Chem. Eur. J.<br \/>\nVolume: 24<br \/>\nPages: 9853-9859<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201800878\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.201800878<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:  Alvaro Alonso-Caballero, J\u00f6rg Sch\u00f6nfelder, Simon Poly, Fabiano Corsetti, David De Sancho, Emilio Artacho &#038; Raul Perez-Jimenez<br \/>\nTitle: Mechanical architecture and folding of E. coli type 1 pilus domains<br \/>\nJournal: Nature Communications<br \/>\nVolume: 9<br \/>\nPages: 2758 (1-11)<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-018-05107-6\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-018-05107-6<\/a><\/li>\n<\/ul>\n<ul>\n<ul>\n<li>Authors: S. Medina, P. Mayorga, M. E. Sandoval-Salinas, T. Li, F. J. Ram\u00edrez, D. Casanova, X. Wang, J. Casado<br \/>\nTitle: Isomerism, Diradical Signature, and Raman spectroscopy: underlying connections in diamino oligophenyl diction<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 19<br \/>\nPages: 1465-1470<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201800085\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201800085<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Manuel Dibak, Mauricio J. del Razo, David De Sancho, Christof Sch\u00fctte and  Frank No\u00e9<br \/>\nTitle: MSM\/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 148<br \/>\nPages: 214107<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/1.5020294\" target=\"_blank\" rel=\"noopener\">10.1063\/1.5020294<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: J. I. Mujika, G. Dalla Torre, X. Lopez<br \/>\nTitle:          &#8220;Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case&#8221;<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 20<br \/>\nPages: 16256-16265<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP02962H\" target=\"_blank\" rel=\"noopener\">10.1039\/C8CP02962H<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Ivan Popov, Elisa Jimenez-Izal, Anastassia N. Alexandrova, Alexander I. Boldyrev<br \/>\nTitle: Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO<br \/>\nJournal: J. Phys. Chem. C<br \/>\nVolume: 122<br \/>\nPages: 11933-11937<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.8b03118\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcc.8b03118<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: I. Mitxelena, M. Rodr\u00edguez-Mayorga, M. Piris<br \/>\nTitle: Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective<br \/>\nJournal: Eur. Phys. J. B<br \/>\nVolume: 91<br \/>\nPages: 109<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1140\/epjb\/e2018-90078-8\" target=\"_blank\" rel=\"noopener\">10.1140\/epjb\/e2018-90078-8<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Jon Uranga, Jon I. Mujika, Rafael Grande-Aztatzi, Jon M. Matxain<br \/>\nTitle: Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical<br \/>\nJournal: Journal of Physical Chemistry B<br \/>\nVolume: 122<br \/>\nPages: 4956-4971<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcb.7b12450\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcb.7b12450<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Ainara Erice, Alaitz Ruiz de Luzuriag, Jon M. Matxain, Fernando Ruip\u00e9rez, Jos\u00e9 M. Asua, Hans-J. Grande, Alaitz Rekondo<br \/>\nTitle: Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine\/urea exchange<br \/>\nJournal: Polymer<br \/>\nVolume: 145<br \/>\nPages: 127-136<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.polymer.2018.04.076\" target=\"_blank\" rel=\"noopener\">10.1016\/j.polymer.2018.04.076<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: C. Liu, M. E. Sandoval-Salinas, Y. Hong, T. Y. Gopalakrishna, H. Phan, N. Aratani, T. S. Herng, J. Ding, H. Yamada, D. Kim, D. Casanova, J. Wu<br \/>\nTitle: Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity<br \/>\nJournal: Chem<br \/>\nVolume: 4<br \/>\nPages: 1-10<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.chempr.2018.03.020\" target=\"_blank\" rel=\"noopener\">10.1016\/j.chempr.2018.03.020<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Rafael Grande-Aztatzi, Jose M. Mercero and Jesus M. Ugalde<br \/>\nTitle: Correction: The stability of biradicaloid versus closed-shell [E(\u03bc-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 20<br \/>\nPages: 12323<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/c8cp91727b\" target=\"_blank\" rel=\"noopener\">10.1039\/c8cp91727b<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Elisa Jimenez-Izal, Anastassia N. Alexandrova<br \/>\nTitle: Computational Design of Clusters for Catalysis<br \/>\nJournal: Annual Review of Physical Chemistry<br \/>\nVolume: 69<br \/>\nPages: 377-400<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1146\/annurev-physchem-050317-014216\" target=\"_blank\" rel=\"noopener\">10.1146\/annurev-physchem-050317-014216<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: J. C. Thomas, D. P. Goronzy, A. C. Serino, H. S. Auluck, O. R. Irving, E. Jimenez-Izal, P. Sautet, A. N. Alexandrova, T. Base, P. S. Weiss<br \/>\nTitle: Acid-Base Control of Valency within Carbonedithiol Self-Assembled Monolayers: Molecules do Can-Can<br \/>\nJournal: ACS Nano<br \/>\nVolume: 12<br \/>\nPages: 2211-2221<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.7b09011\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.7b09011<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: T. Neuman, R. Esteban, D. Casanova, F. J. Garc\u00eda-Vidal, J. Aizpurua<br \/>\nTitle: Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation<br \/>\nJournal: Nano Letters<br \/>\nVolume: 18<br \/>\nPages: 2358-2364<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.nanolett.7b05297\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.nanolett.7b05297<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Ryan C. Fortenberry, Carlie M. Novak, Joshua P. Layfield, Eduard Matito and Timothy J. Lee<br \/>\nTitle: Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 14<br \/>\nPages: 2155-2164<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.8b00164\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.8b00164<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors: David Casanova<br \/>\nTitle: Short-range density functional correlation within the restricted active space CI method<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 148<br \/>\nPages: 124118<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/1.5018895\" target=\"_blank\" rel=\"noopener\">10.1063\/1.5018895<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors: Jian Wang, Gakhyun Kim, Mar\u00eda Eugenia Sandoval-Salinas, Hoa Phan, Tullimilli Y. Gopalakrishna, Xuefeng Lu, David Casanova, Dongho Kim and Jishan Wu<br \/>\nTitle: Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons<br \/>\nJournal: Chemical Science<br \/>\nVolume: 9<br \/>\nPages: 3395-3400<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C7SC05493A\" target=\"_blank\" rel=\"noopener\">10.1039\/C7SC05493A<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Jon I. Mujika, Gabriele Dalla Torre, Elena Formoso, Rafael Grande-Aztatzi, Slawomir J. Grabowski, Christopher Exley, Xabier Lopez<br \/>\nTitle: Aluminum&#8217;s preferential binding site in proteins: sidechain of amino acids versus backbone interactions<br \/>\nJournal: Journal of Inorganic Biochemistry<br \/>\nVolume: 181<br \/>\nPages: 111-116<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jinorgbio.2017.10.014\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jinorgbio.2017.10.014<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors: Fernando Ruip\u00e9rez, Maialen Galdeano, Eki\u00f1e Gimenez, Jon M. Matxain<br \/>\nTitle: Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study<br \/>\nJournal: ChemistryOpen<br \/>\nVolume: 7<br \/>\nPages: 248-255<br \/>\nYear: 2018<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/open.201800003\" target=\"_blank\" rel=\"noopener\">10.1002\/open.201800003<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0S. J. Grabowski<br \/>\nTitle:\u00a0Hydrogen bonds and other interactions as a response to protect doublet\/octet electron structure<br \/>\nJournal:\u00a0Journal of Molecular Modeling<br \/>\nVolume: 24<br \/>\nPages: 38<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1007\/s00894-017-3569-4\" target=\"_blank\" rel=\"noopener\">10.1007\/s00894-017-3569-4<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0I. Mitxelena, M. Piris<br \/>\nTitle:\u00a0Analytic second-order energy derivatives in natural orbital functional theory<br \/>\nJournal:\u00a0Journal of Mathematical Chemistry<br \/>\nVolume: 56<br \/>\nPages: 1445-1455<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1007\/s10910-018-0870-0\" target=\"_blank\" rel=\"noopener\">10.1007\/s10910-018-0870-0<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0I. Mitxelena, M. Piris, M. Rodr\u00edguez-Mayorga<br \/>\nTitle:\u00a0Corrigendum: On the performance of natural orbital functional approximations in the Hubbard model (2017 J. Phys.: Condens. Matter 29 425602)<br \/>\nJournal:\u00a0Journal of Physics: Condensed Matter<br \/>\nVolume: 30<br \/>\nPages: 089501<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1088\/1361-648X\/aaa659\" target=\"_blank\" rel=\"noopener\">10.1088\/1361-648X\/aaa659<\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0A. Perez-Guardiola, M. E. Sandoval-Salinas, D. Casanova, E. San Fabi\u00e1n, A. J. Jos\u00e9 P\u00e9rez-Jim\u00e9nez, J. C. Sancho-Garcia<br \/>\nTitle:\u00a0The Role of Topology in Organic Molecules: Origin and Comparison of the Radical Character in Linear and Cyclic Oligoacenes and Related Oligomers<br \/>\nJournal:\u00a0Physical Chemistry Chemical Physics<br \/>\nVolume: 20<br \/>\nPages:\u00a07112-7124<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP00135A\" target=\"_blank\" rel=\"noopener\"> 10.1039\/C8CP00135A <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0J. Pastor, E. Rezabal, A. Voituriez, J. F. Betzer, A. Marinetti, G. Frison<br \/>\nTitle:\u00a0Revised theoretical model on enantiocontrol in phosphoric acid catalyzed H-transfer hydrogenation of quinoline<br \/>\nJournal:\u00a0The Journal of Organic Chemistry<br \/>\nVolume: 83<br \/>\nPages: 2779-2787<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/acs.joc.7b03248\" target=\"_blank\" rel=\"noopener\"> 10.1021\/acs.joc.7b03248 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0M. Rodr\u00edguez-Mayorga, M. Via-Nadal, M. Sol\u00e0, J. M. Ugalde, X. Lopez, E. Matito<br \/>\nTitle:\u00a0Electron-Pair Distribution in Chemical Bond Formation<br \/>\nJournal:\u00a0Journal of Physical Chemistry A<br \/>\nVolume: 122<br \/>\nPages: 1916\u20131923<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.7b12556\" target=\"_blank\" rel=\"noopener\"> 10.1021\/acs.jpca.7b12556 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0H. Braunschweig, R. D. Dewhurst, J. O. C. Jimenez-Halla, E. Matito, J. H. Muessig<br \/>\nTitle:\u00a0Transition Metal pi-Ligation of a Tetrahalodiborane<br \/>\nJournal:\u00a0Angewandte Chemie International Edition<br \/>\nVolume: 57<br \/>\nPages: 412-416<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201709515\" target=\"_blank\" rel=\"noopener\"> 10.1002\/anie.201709515 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0Q. Zhang, H. Ye, G. Liu, S. Liu, D. Casanova, X. Ye, X. Tao, Q. Xiong<br \/>\nTitle:\u00a0Molecular barrier enhanced aromatic fluorophores in co-crystals with unity quantum efficiency<br \/>\nJournal:\u00a0Angewandte Chemie International Edition<br \/>\nVolume: 57<br \/>\nPages: 1928\u20131932<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201712104\" target=\"_blank\" rel=\"noopener\"> 10.1002\/anie.201712104 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0S. Pal, D. Casanova, O. V. Prezhdo<br \/>\nTitle:\u00a0Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation<br \/>\nJournal:\u00a0Nano Letters<br \/>\nVolume: 18<br \/>\nPages: 58\u201363<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/acs.nanolett.7b03150\" target=\"_blank\" rel=\"noopener\"> 10.1021\/acs.nanolett.7b03150 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0I. Casademont-Reig, T. Woller, J. Contreras-Garc\u00eda, M. Alonso, M. Torrent-Sucarrat, E. Matito<br \/>\nTitle:\u00a0New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids<br \/>\nJournal:\u00a0Physical Chemistry Chemical Physics<br \/>\nVolume: 20<br \/>\nPages: 2787-2796<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1039\/C7CP07581B\" target=\"_blank\" rel=\"noopener\"> 10.1002\/anie.201712104 <\/a><\/li>\n<\/ul>\n<\/li>\n<ul>\n<li>Authors:\u00a0S. J. Grabowski<br \/>\nTitle:\u00a0Two faces of triel bonds in boron trihalide complexes<br \/>\nJournal:\u00a0Journal of Computational Chemistry<br \/>\nVolume: 39<br \/>\nPages: 472\u2013480<br \/>\nYear: 2018<br \/>\nDOI:\u00a0<a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.25056\" target=\"_blank\" rel=\"noopener\"> 10.1002\/jcc.25056 <\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: W. Su, S. Pan, X. Sun, S. Wang, L. Zhao, G. Frenking, C. Zhu Title: Double Dative Bond Between Divalent Carbon(0) and Uranium Journal: Nature Commun. Volume: 9 Pages: 4997 Year: 2018 DOI: 10.1038\/s41467-018-07377-6 Authors: C. Foroutan-Nejad, M. Straka, I. Fern\u00e1ndez, G. Frenking Title: Buckyball Difluoride F2\u2013@C60+; a Single-Molecule Crystal Journal: Angew. Chem. Volume: [&hellip;]<\/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-11163","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\/11163","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=11163"}],"version-history":[{"count":126,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/11163\/revisions"}],"predecessor-version":[{"id":13574,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/11163\/revisions\/13574"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=11163"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=11163"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=11163"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}