{"id":13156,"date":"2018-12-30T11:41:50","date_gmt":"2018-12-30T09:41:50","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=13156"},"modified":"2019-12-20T18:27:36","modified_gmt":"2019-12-20T16:27:36","slug":"2019-1","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2019-1\/","title":{"rendered":"2019 (Total=61)"},"content":{"rendered":"<ul>\n<li>\nAuthors: Asier Echarri, D\u00e1cil M. Pav\u00f3n, Sara S\u00e1nchez, Mar\u00eda Garc\u00eda-Garc\u00eda, Enrique Calvo, Carla Huerta-L\u00f3pez, Diana Vel\u00e1zquez-Carreras, Christine Viaris de Lesegno, Nicholas Ariotti, Ana L\u00e1zaro-Carrillo, Raffaele Strippoli, <strong>David De Sancho<\/strong>, Jorge Alegre-Cebollada, Christophe Lamaze, Robert G. Parton &#038; Miguel A. Del Pozo<br \/>\nTitle: An Abl-FBP17 mechanosensing system couples local plasma membrane curvature and stress fiber remodeling during mechanoadaptation<br \/>\nJournal: Nature Communications<br \/>\nVolume: 10<br \/>\nPages: 5828<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-019-13782-2\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-019-13782-2<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Bifurcated Triel Bonds \u2013 Hydrides and Halides of 1,2-Bis(Dichloroboryl)Benzene and 1,8-Bis(Dichloroboryl)Naphthalene<br \/>\nJournal: Crystals<br \/>\nVolume: 9<br \/>\nPages: 503 (14 pages)<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/cryst9100503\" target=\"_blank\" rel=\"noopener\">10.3390\/cryst9100503<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Pnicogen and tetrel bonds \u2013 tetrahedral Lewis acid centres<br \/>\nJournal: Structural Chemistry<br \/>\nVolume: 30<br \/>\nPages: 1141-1152<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1007\/s11224-019-01358-1\" target=\"_blank\" rel=\"noopener\">10.1007\/s11224-019-01358-1<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: A-H\u2026sigma Hydrogen Bonds: Dihydrogen and Cycloalkanes as Proton Acceptors<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 20<br \/>\nPages: 565-574<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201900045\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201900045<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: A. S. Hacker, M. Pavano, J. E. Wood, H. Hashimoto, K. M. D\u2019Ambrosio, C. K. Frederickson, J. L. Zafra, C. J. G\u00f3mez-Garc\u00eda, <strong>V. Postils<\/strong>, A. Ringer, <strong>D. Casanova<\/strong>, D. K. Frantz,  J. Casado<br \/>\nTitle: Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character<br \/>\nJournal: Chemical Communications<br \/>\nVolume: 55<br \/>\nPages:  14186-14189<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C9CC07474K\" target=\"_blank\" rel=\"noopener\">10.1039\/C9CC07474K<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>I. Mitxelena, M. Piris, J. M. Ugalde<\/strong><br \/>\nTitle: Advances in approximate natural orbital functional theory<br \/>\nJournal: Advances in Quantum Chemistry<br \/>\nVolume: 79<br \/>\nPages: 155-177<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/bs.aiq.2019.04.001\" target=\"_blank\" rel=\"noopener\">10.1016\/bs.aiq.2019.04.001<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J. Kim, J. Oh, S. Park, J. L. Zafra,  J. R. DeFrancisco, <strong>D. Casanova<\/strong>, M. Lim,J. D. Tovar, J. Casado, D. Kim<br \/>\nTitle:   Two-electron transfer stabilized by excited-state aromatization<br \/>\nJournal: Nature Communications<br \/>\nVolume: 10<br \/>\nPages: 4983<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-019-12986-w\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-019-12986-w<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Dzmitry Melnikau, Alexander A. Govyadinov, Ana S\u00e1nchez-Iglesias, <strong>Marek Grzelczak<\/strong>, Igor R. Nabiev, Luis M. Liz-Marz\u00e1n, Yury P. Rakovich<br \/>\nTitle: Double Rabi Splitting in a Strongly Coupled System of Core\u2013Shell Au@Ag Nanorods and J-Aggregates of Multiple Fluorophores<br \/>\nJournal: The Journal of Physical Chemistry Letters<br \/>\nVolume: 10<br \/>\nPages: 6137-6143<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.9b01988\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.9b01988<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Daniel Garc\u00eda-Lojo, Sara N\u00fa\u00f1ez-S\u00e1nchez, Sergio G\u00f3mez-Gra\u00f1a, <strong>Marek Grzelczak<\/strong>, Isabel Pastoriza-Santos, Jorge P\u00e9rez-Juste, Luis M. Liz-Marz\u00e1n<br \/>\nTitle: Plasmonic Supercrystals<br \/>\nJournal: Accounts of Chemical Research<br \/>\nVolume: 52<br \/>\nPages: 1855-1864<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.accounts.9b00213\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.accounts.9b00213<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Stefan Merkens, Mohammad Vakili, Ana S\u00e1nchez-Iglesias, Lucio Litti, Yunyun Gao, Paul V. Gwozdz, Lewis Sharpnack, Robert H. Blick, Luis M. Liz-Marz\u00e1n, <strong>Marek Grzelczak<\/strong>, Martin Trebbin<br \/>\nTitle: Time-Resolved Analysis of the Structural Dynamics of Assembling Gold Nanoparticles<br \/>\nJournal: ACS Nano<br \/>\nVolume: 13<br \/>\nPages: 6596-6604<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.9b00575\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.9b00575<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Karolina Kinastowska, Jie Liu, John M.Tobin, Yury Rakovich, Filipe Vilela, Zhengtao Xu, Wojciech Bartkowiak, <strong>Marek Grzelczak<\/strong><br \/>\nTitle: Photocatalytic cofactor regeneration involving triethanolamine revisited: The critical role of glycolaldehyde<br \/>\nJournal: Applied Catalysis B: Environmental<br \/>\nVolume: 243<br \/>\nPages: 686-692<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.apcatb.2018.10.077\" target=\"_blank\" rel=\"noopener\"> 10.1016\/j.apcatb.2018.10.077<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Marek Grzelczak<\/strong><br \/>\nTitle: Colloidal systems chemistry. Replication, reproduction and selection at nanoscale<br \/>\nJournal: Journal of Colloid and Interface Science<br \/>\nVolume: 537<br \/>\nPages: 269-279<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jcis.2018.11.012\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jcis.2018.11.012<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Victor Krivenkov, Simon Goncharov, Pavel Samokhvalov, Ana S\u00e1nchez-Iglesias, <strong>Marek Grzelczak<\/strong>, Igor Nabiev, Yury Rakovich<br \/>\nTitle: Enhancement of Biexciton Emission Due to Long-Range Interaction of Single Quantum Dots and Gold Nanorods in a Thin-Film Hybrid Nanostructure<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 10<br \/>\nPages: 3481-486<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b03549\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.8b03549<\/a>\n<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Marek Grzelczak<\/strong>, Luis M. Liz-Marz\u00e1n, Rafal Klajn<br \/>\nTitle: Stimuli-responsive self-assembly of nanoparticles<br \/>\nJournal: Chem. Soc. Rev.<br \/>\nVolume: 48<br \/>\nPages: 1342-1361<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8CS00787J\" target=\"_blank\" rel=\"noopener\">10.1039\/C8CS00787J<\/a>\n<\/li>\n<\/ul>\n<ul>\n<ul>\n<li>Authors: Evyenia Shaili, <strong>Luca Salassa<\/strong>, Julie A. Woods, Guy Clarkson, Peter J. Sadler, Nicola J. Farrer<br \/>\nTitle: Platinum(IV) dihydroxido diazidoN-(heterocyclic)imine complexes are potently photocytotoxicwhen irradiated with visible light<br \/>\nJournal: Chemical Science<br \/>\nVolume: 10<br \/>\nPages: 8610-8617<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C9SC02644D\" target=\"_blank\" rel=\"noopener\">10.1039\/C9SC02644D<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: A. I. Benitez-Mateos, E. Mehravar, S. Velasco-Lozano, R. Tomovska, <strong>L. Salassa<\/strong>, F. L\u00f3pez-Gallego<br \/>\nTitle: Selective Immobilization of Fluorescent Proteins for the Fabrication of Photoactive Materials<br \/>\nJournal: Molecules<br \/>\nVolume: 24<br \/>\nPages: 2775.<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules24152775\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules24152775<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Laura A. Hager, Stephan Mokesch, Claudia Kieler, <strong>Silvia Alonso-de Castro<\/strong>, Dina Baier, Alexander Roller, Wolfgang Kandioller, Bernhard K. Keppler, Walter Berger, <strong>Luca Salassa<\/strong>, <strong>Alessio Terenzi<\/strong><br \/>\nTitle: Ruthenium\u2013arene complexes bearing naphthyl-substituted 1,3-dioxoindan-2-carboxamides ligands for G-quadruplex DNA recognition<br \/>\nJournal: Dalton Transactions<br \/>\nVolume: 48<br \/>\nPages: 12040-12049<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C9DT02078K\" target=\"_blank\" rel=\"noopener\">10.1039\/C9DT02078K<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Juan Gurruchaga-Pereda, \u00c1lvaro Mart\u00ednez, Alessio Terenzi, Luca Salassa<\/strong><br \/>\nTitle: Anticancer platinum agents and light<br \/>\nJournal: Inorganica Chimica Acta<br \/>\nVolume: 495<br \/>\nPages: 118981<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.ica.2019.118981\" target=\"_blank\" rel=\"noopener\">10.1016\/j.ica.2019.118981<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>S. Alonso-de Castro<\/strong>, E. Ruggiero, A. Lekuona Fern\u00e1ndez, U. Coss\u00edo, Z. Baz, D. Otaegui, V. G\u00f3mez-Vallejo, D. Padr\u00f3, J. Llop, <strong>L. Salassa<\/strong><br \/>\nTitle: Functionalizing NaGdF4:Yb,Er Upconverting Nanoparticles with Bone-Targeting Phosphonate Ligands: Imaging and In Vivo Biodistribution<br \/>\nJournal: Inorganics<br \/>\nVolume: 7<br \/>\nPages: 60<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/inorganics7050060\" target=\"_blank\" rel=\"noopener\">10.3390\/inorganics7050060<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Silvia Alonso\u2010de\u2005Castro, Alessio Terenzi, Juan Gurruchaga\u2010Pereda, Luca Salassa<\/strong><br \/>\nTitle: Catalysis Concepts in Medicinal Inorganic Chemistry<br \/>\nJournal: Chemistry: A European Journal<br \/>\nVolume: 25<br \/>\nPages: 6651-6660<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201806341\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.201806341<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Z. Li, T. Y. Gopalakrishna, Y. Han, Y. Gu, L. Yuan, W. Zeng, <strong>D. Casanova<\/strong>, J. Wu<br \/>\nTitle: [6]Cyclo-para-phenylmethine: an analog of benzene showing global aromaticity and open-shell diradical character<br \/>\nJournal: J. Am. Chem. Soc.<br \/>\nVolume: 141<br \/>\nPages: 16266-16270<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.9b09780\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.9b09780<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: June Izquierdo; No\u00e9mie Demurget; Aitor Landa; Tore Brinck; <strong>Jose M. Mercero<\/strong> ; Peter Din\u00e9r; Mikel Oiarbide;<br \/>\nClaudio Palomo.<br \/>\nTitle: Asymmetric Synthesis of Adjacent Tri- and TetrasubstitutedCarbon Stereocenters.<br \/>\nOrganocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes.<br \/>\nJournal: Chemistry-A European Journal<br \/>\nYear: 2019<br \/>\nVolume: 25<br \/>\nPages: 12431-12438<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201902817\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.201902817<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>David de Sancho<\/strong>, Anne Aguirre<br \/>\nTitle: MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics<br \/>\nJournal: J. Chem. Inf. Model.<br \/>\nYear: 2019<br \/>\nVolume: 59<br \/>\nPages: 3625-3629<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jcim.9b00468\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jcim.9b00468<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Ainara Erice, Itxaso Azcune, Alaitz Ruiz de Luzuriaga, Fernando Ruip\u00e9rez, <strong>Mikel Irigoyen, Jon M. Matxain<\/strong>, Jose M. Asua, Hans J. Grande and Alaitz Rekondo<br \/>\nTitle: Effect of Regioisomerism on Processability and Mechanical Properties of Amine\/Urea Exchange Based Poly(urea-urethane) Vitrimer<br \/>\nJournal: ACS Applied Polymer Materials<br \/>\nVolume: 1<br \/>\nPages: 2472-2481<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsapm.9b00589\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201900687<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Slawomir J. Grabowski, David Casanova, Elena Formoso, Jesus M. Ugalde<\/strong><br \/>\nTitle: Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 20<br \/>\nPages: 2443-2450<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201900687\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.201900687<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Farihah M. Haque, Ca\u2019ra M. Schexnayder, <strong>Jon M. Matxain<\/strong>, Fabienne Barroso-Bujans,<br \/>\nScott M. Grayson<br \/>\nTitle: MALDI-ToF MS Study of Macrocyclic Polyethers Generated by Electrophilic Zwitterionic Ring Expansion Polymerization of Monosubstituted Epoxides with B(C6F5)3<br \/>\nJournal: Macromolecules<br \/>\nVolume: 52<br \/>\nPages: 6369-6381<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.macromol.9b01050\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.macromol.9b01050<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Jon M. Matxain, Jesus M. Ugalde, Vladimiro Mujica<\/strong>, Sarah I. Allec, Bryan M. Wong, <strong>David Casanova<\/strong><br \/>\nTitle: Chirality induced spin selectivity of photoexcited electrons in carbon-sulfu [n]helicenes<br \/>\nJournal: ChemPhotoChem<br \/>\nVolume: 3<br \/>\nPages: 770-777<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cptc.201900128\" target=\"_blank\" rel=\"noopener\">10.1002\/cptc.201900128<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Mario Piris<\/strong><br \/>\nTitle: Natural Orbital Functional for Multiplets<br \/>\nJournal: Phys. Rev. A<br \/>\nVolume: 100<br \/>\nPages: 032508<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevA.100.032508\" target=\"_blank\" rel=\"noopener\">10.1103\/PhysRevA.100.032508<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Andr\u00e9s J., Ayers P.W., Boto R.A., Carb\u00f3-Dorca R., Chermette H., Cioslowski J., Contreras-Garc\u00eda J., Cooper D.L., <strong>Frenking G.<\/strong>, Gatti C., Heidar-Zadeh F., Joubert L., Mart\u00edn Pend\u00e1s A., <strong>Matito E.<\/strong>, Mayer I., Misquitta A.J., Mo Y., Pilm\u00e9 J., Popelier P.L.A., Rahm M., <strong>Ramos-Cordoba E.<\/strong>, Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Sol\u00e0 M., Szalewicz K., Weinhold F., Zins E.-L.<br \/>\nTitle: Nine Questions in Energy Decomposition Analysis.<br \/>\nJournal: J. Comp. Chem.<br \/>\nVolume: 40<br \/>\nPages: 2248-2283<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.26003\" target=\"_blank\" rel=\"noopener\">10.1002\/jcc.26003<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: C.D. Cruz, J. Yuan, C. Climent, N.T. Tierce, P.R. Christensen, E.L. Chronister, <strong>D. Casanova<\/strong>, M.O. Wolf, C.J. Bardeen<br \/>\nTitle: Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers<br \/>\nJournal: Chemical Science<br \/>\nVolume: 10<br \/>\nPages: 7561-7573<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8SC05598J\" target=\"_blank\" rel=\"noopener\">10.1039\/C8SC05598J<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: C. Zhang, S. Medina, W. Liu, <strong>D. Casanova<\/strong>, X. Zhu, J. Casado<br \/>\nTitle: Stable Cross-Conjugated Tetrathiophene Diradical<br \/>\nJournal: Angewandte Chemie International Edition<br \/>\nVolume: 58<br \/>\nPages: 11291-11295<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201904153\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.201904153<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Jose I. Santos, Iv\u00e1n Rivilla, Fernando P. Coss\u00edo, <strong>Jon M. Matxain, Marek Grzelczak<\/strong>, Shobeir K. S. Mazinani, <strong>Jesus M. Ugalde, Vladimiro Mujica<\/strong><br \/>\nTitle: Reply to \u201cComment on \u2018Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance\u2019\u201d<br \/>\nJournal: ACS Nano<br \/>\nVolume: 13<br \/>\nPages: 6133-6136<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.9b00946\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.9b00946<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Nerea Barruetabe\u00f1a, Borja Alonso-Lerma, Albert Galera-Prat, Nadeem Joudeh, Leire Barandiaran, Leire Aldazabal, Maria Arbulu, Miguel Alcalde, <strong>David De Sancho<\/strong>, Jose A. Gavira, Mariano Carrion-Vazquez, Raul Perez-Jimenez<br \/>\nTitle: Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis<br \/>\nJournal: Communications Chemistry<br \/>\nVolume: 2<br \/>\nArticle number: 76<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s42004-019-0176-6\" target=\"_blank\" rel=\"noopener\">10.1038\/s42004-019-0176-6<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Abel Carreras<\/strong>, Sergio Conejeros, Agust\u00edn Camo\u0301n, Alberto Garc\u00eda, Nieves Casan\u0303-Pastor, Pere Alemany, Enric Canadell<br \/>\nTitle: Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver\u2013Copper Oxide AgCuO2<br \/>\nJournal: Inorganic chemistry<br \/>\nVolume: 58<br \/>\nPages: 7026-7035<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.inorgchem.9b00662\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.inorgchem.9b00662<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Abel Carreras<\/strong>, Luca Fuligni, Pere Alemany, Miquel Llunell, Josep Maria Bofill, Wolfgang Quapp<br \/>\nTitle: Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 21<br \/>\nPages: 11395&#8211;11404<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/c8cp07164k\" target=\"_blank\" rel=\"noopener\">10.1039\/c8cp07164k<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Sebastian P. Sitkiewicz, Mauricio Rodr\u00edguez-Mayorga<\/strong>, Josep M. Luis, <strong>Eduard Matito<\/strong><br \/>\nTitle: Partition of Optical Properties into Orbital Contributions<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 21<br \/>\nPages: 15380-15391<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C9CP02662B\" target=\"_blank\" rel=\"noopener\">10.1039\/C9CP02662B<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:<strong> Mireia Via-Nadal, Mauricio Rodr\u00edguez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito<\/strong><br \/>\nTitle: Singling Out Dynamic and Nondynamic Correlation<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 10<br \/>\nPages: 4032-4037<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.9b01376\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.9b01376<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Robert Zale\u015bny, Miroslav Medved\u2019, <strong>Sebastian P. Sitkiewicz, Eduard Matito<\/strong>, Josep M. Luis<br \/>\nTitle: Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 15<br \/>\nPages: 3570-3579<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.9b00139\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.9b00139<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Xabier Lopez, Mario Piris<\/strong><br \/>\nTitle: Performance of the NOF-MP2 method in hydrogen abstraction reactions<br \/>\nJournal: Theoretical Chemistry Accounts<br \/>\nVolume: 138<br \/>\nPages: 89<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-019-2475-5\" target=\"_blank\" rel=\"noopener\">10.1007\/s00214-019-2475-5<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Gabriele Dalla Torre, Jon I. Mujika<\/strong>, Joanna Izabela Lachowicz, Maria J. Ramos and <strong>Xabier Lopez<\/strong><br \/>\nTitle: The interaction of aluminum with catecholamine based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?<br \/>\nJournal: Dalton Transactions<br \/>\nVolume: 48<br \/>\nPages: 6003\u20136018<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/c8dt04216k\" target=\"_blank\" rel=\"noopener\">10.1039\/c8dt04216k<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>M. E. Sandoval-Salinas, A. Carreras<\/strong>, J. Casado, <strong>D. Casanova<\/strong><br \/>\nTitle: Singlet fission in spiroconjugated dimers<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 150<br \/>\nPages: 204306<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/1.5097048\" target=\"_blank\" rel=\"noopener\">10.1063\/1.5097048<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Leonardo Medrano Sandonas, \u00c1lvaro Rodr\u00edguez M\u00e9ndez, Rafael Gutierrez, <strong>Jesus M. Ugalde, Vladimiro Mujica<\/strong>, Gianaurelio Cuniberti<br \/>\nTitle: Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths<br \/>\nJournal: Journal of Physical Chemistry C<br \/>\nVolume: 123<br \/>\nPages: 9680-9687<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.8b11879\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcc.8b11879<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>M. E. Sandoval-Salinas, A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Triangular graphene nanofragments: open-shell character and doping<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolum: 21<br \/>\nPages: 9069-9076<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C9CP00641A\" target=\"_blank\" rel=\"noopener\">10.1039\/C9CP00641A<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Elisa Jimenez-Izal<\/strong>, Ji-Yuan Liu, Anastassia N. Alexandrova<br \/>\nTitle: Germanium as key dopant to boost the catalytic performance of platinum for alkane dehydrogenation<br \/>\nJournal: J. Catal.<br \/>\nVolume: 374<br \/>\nPages: 93-100<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jcat.2019.04.034\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jcat.2019.04.034<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: D. Yuan, D. Huang, S. Medina, <strong>A. Carreras<\/strong>, C. Zhang, Y. Zou, X. Jiao, C. R. McNeill, X. Zhu, C. Di, D. Zhy, <strong>D. Casanova<\/strong>, J. Casado<br \/>\nTitle: Cholesteric Aggregation at the Quinoidal-to-Diradical Border Enabled Stable n-Doped Conductor<br \/>\nJournal: Chem<br \/>\nVolum: 5<br \/>\nPages: 964-976<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.chempr.2019.02.010\" target=\"_blank\" rel=\"noopener\">10.1016\/j.chempr.2019.02.010<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: D. L\u00f3pez-Carballeira, <strong>M. Zubiria, D. Casanova<\/strong>, F. Ruip\u00e9rez<br \/>\nTitle: Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolum: 21<br \/>\nPages: 7941-7952<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP07358A\" target=\"_blank\" rel=\"noopener\">10.1039\/C8CP07358A<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:<strong> A. Carreras, O. Uranga-Barandiaran<\/strong>, F. Castet, <strong>D. Casanova<\/strong><br \/>\nTitle: Photophysics of Molecular Aggregates from Excited State Diabatization<br \/>\nJournal: Journal of Chemical Theory and Computation<br \/>\nVolum: 15<br \/>\nPages: 2320-2330<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.9b00019\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.9b00019<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Mikel Irigoyen<\/strong>, Andrea Fern\u00e1ndez, Amaia Ruiz, Fernando Ruip\u00e9rez, <strong>Jon M. Matxain<\/strong><br \/>\nTitle: Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials<br \/>\nJournal: J. Org. Chem.<br \/>\nVolume: 84<br \/>\nPages: 4200-4210<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.joc.9b00014\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.joc.9b00014<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Christopher Exley, Gea Guerriero, <strong>Xabier Lopez<\/strong><br \/>\nTitle: Silicic Acid: The onmiscient molecule.<br \/>\nJournal: The Science of the Total Environment<br \/>\nVolume: 665<br \/>\nPages: 432-437<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.scitotenv.2019.02.197\" target=\"_blank\" rel=\"noopener\">10.1016\/j.scitotenv.2019.02.197<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Mauricio Rodr\u00edguez\u2010Mayorga, Eloy Ramos\u2010Cordoba , Xabier Lopez<\/strong>, Miquel Sol\u00e0 , <strong>Jesus M. Ugalde, Eduard Matito<\/strong><br \/>\nTitle: The Coulomb Hole of the Ne Atom<br \/>\nJournal: ChemistryOpen<br \/>\nVolume: 8<br \/>\nPages: 411-417<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/open.201800235\" target=\"_blank\" rel=\"noopener\">10.1002\/open.201800235<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>J. I. Mujika, G. Dalla Torre<\/strong>, J. I. Lachowicz, <strong>Xabier Lopez<\/strong><br \/>\nTitle: In Silico Design of Mimosine Containing Peptides as New Efficient Chelators of Aluminum<br \/>\nJournal: RSC Advances<br \/>\nVolume: 9<br \/>\nPages: 7688-7697<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1088\/10.1039\/c8ra10139f\" target=\"_blank\" rel=\"noopener\">10.1039\/c8ra10139f<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>R. Quintero-Monsebaiz, I. Mitxelena, M. Rodr\u00edguez-Mayorga<\/strong>, A. Vela, <strong>M. Piris<\/strong><br \/>\nTitle: Natural orbital functional for spin-polarized periodic systems<br \/>\nJournal: J. Phys.: Condens. Matter<br \/>\nVolume: 31<br \/>\nPages: 165501-8<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1088\/1361-648X\/ab0170\" target=\"_blank\" rel=\"noopener\">10.1088\/1361-648X\/ab0170<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: M. M. Siddiqui, S. K. Sarkar, S. Sinhababu, P. N. Ruth, R. Herbst-Irmer, D. Stalke, M. Ghosh, M. Fu, L. Zhao, <strong>D. Casanova, G. Frenking<\/strong>, B. Schwederski, W. Kaim, and H. W. Roesky<br \/>\nTitle: Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbene<br \/>\nJournal: Journal of the American Chemical Society<br \/>\nVolume: 141<br \/>\nPages: 1908-1912<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.8b13434\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.8b13434<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: A. P\u00e9rez-Guardiola, R. Ortiz-Cano, <strong>M. E. Sandoval-Salinas<\/strong>, J. Fern\u00e1ndez-Rossier, <strong>D. Casanova<\/strong>, A. J. P\u00e9rez-Jim\u00e9nez and J. C. Sancho-Garc\u00eda<br \/>\nTitle: From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 21<br \/>\nPages: 2547 &#8211; 2557<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP06615A\" target=\"_blank\" rel=\"noopener\">10.1039\/C8CP06615A<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: June Aizpurua, Loli Martin, <strong>Elena Formoso<\/strong>, Alba Gonz\u00e1lez, Lourdes Irusta<br \/>\nTitle: One pot stimuli-responsive linear waterborne polyurethanes via Diels-Alder reaction.<br \/>\nJournal: Progress in Organic Coatings<br \/>\nVolume: 130<br \/>\nPages: 31-43<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.porgcoat.2019.01.008\" target=\"_blank\" rel=\"noopener\">10.1016\/j.porgcoat.2019.01.008<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Adam Mizera, <strong>S\u0142awomir J. Grabowski<\/strong>, Pawe\u0142 \u0141awniczak, Monika Wysocka-\u017bo\u0142opa, Alina T. Dubis, Andrzej \u0141api\u0144ski<br \/>\nTitle: A study of the optical, electrical and structural properties of poly(pyrrole-3,4-dicarboxylic acid)<br \/>\nJournal: Polymer<br \/>\nVolume: 164<br \/>\nPages: 142-153<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.polymer.2018.12.056\" target=\"_blank\" rel=\"noopener\">10.1016\/j.polymer.2018.12.056<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Y. Ni, <strong>M. E. Sandoval-Salinas<\/strong>, T. Tanaka, H. Phan, T. S. Herng, T. Y. Gopalakrishna, J. Ding, A. Osuka, <strong>D. Casanova<\/strong>, J. Wu<br \/>\nTitle: [n]Cyclo-para-biphenylmethine polyradicaloids: [n]annulene anologs and unusual valence tautomerization<br \/>\nJournal: Chem<br \/>\nVolume: 5<br \/>\nPages: 108-121<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.chempr.2018.09.025\" target=\"_blank\" rel=\"noopener\">10.1016\/j.chempr.2018.09.025<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Zisheng Zhang, <strong>Elisa Jimenez-Izal<\/strong>, Ive Hermans, Anastassia N. Alexandrova<br \/>\nTitle: Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 10<br \/>\nPages: 20-25<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b03373\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.8b03373<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Ewa N. Szlapa, Xabier Lopez, Jesus M. Ugalde<\/strong><br \/>\nTitle: Methane Activation by Alternant [N2O2]+ and [N2S2]+ Cluster Radical Cations<br \/>\nJournal: International Journal of Mass Spectrometry<br \/>\nVolume: 438<br \/>\nPages: 72-77<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.ijms.2018.12.015\" target=\"_blank\" rel=\"noopener\">10.1016\/j.ijms.2018.12.015<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Elena Formoso, Rafael Grande-Aztatzi, and Xabier Lopez<\/strong><br \/>\nTitle: Does phosphorylation increase the binding affinity of aluminum? A computational study on the Aluminum interaction with serine and O-phosphoserine<br \/>\nJournal: Journal of Inorganic Biochemistry<br \/>\nVolume: 192<br \/>\nPages: 33-44<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jinorgbio.2018.12.004\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jinorgbio.2018.12.004<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Abel Carreras<\/strong>, Efrem Bernuz, Xavier Marugan, Miquel Llunell and Pere Alemany<br \/>\nTitle: Effects of Temperature on the Shape and Symmetry of Molecules and Solids<br \/>\nJournal: Chem. Eur. J.<br \/>\nVolume: 25<br \/>\nPages: 673-691<br \/>\nYear: 2019<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201801682\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.201801682<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Asier Echarri, D\u00e1cil M. Pav\u00f3n, Sara S\u00e1nchez, Mar\u00eda Garc\u00eda-Garc\u00eda, Enrique Calvo, Carla Huerta-L\u00f3pez, Diana Vel\u00e1zquez-Carreras, Christine Viaris de Lesegno, Nicholas Ariotti, Ana L\u00e1zaro-Carrillo, Raffaele Strippoli, David De Sancho, Jorge Alegre-Cebollada, Christophe Lamaze, Robert G. Parton &#038; Miguel A. Del Pozo Title: An Abl-FBP17 mechanosensing system couples local plasma membrane curvature and stress fiber remodeling [&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-13156","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\/13156","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=13156"}],"version-history":[{"count":96,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13156\/revisions"}],"predecessor-version":[{"id":14089,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13156\/revisions\/14089"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=13156"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=13156"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=13156"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}