{"id":14522,"date":"2021-01-01T13:14:00","date_gmt":"2021-01-01T12:14:00","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=14522"},"modified":"2022-02-09T10:14:04","modified_gmt":"2022-02-09T09:14:04","slug":"2021","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2021\/","title":{"rendered":"2021 (Total=55)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: A\u2013X\u2219\u2219\u2219s Interactions \u2014 Halogen Bonds with s-Electrons as the Lewis Base Centre<br \/>\nJournal: Molecules (Special Issue)<br \/>\nVolume: 26<br \/>\nPages: 5175<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules26175175\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules26175175<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Classification of So-Called Non-Covalent Interactions Based on VSEPR Model<br \/>\nJournal: Molecules (Special Issue)<br \/>\nVolume: 26<br \/>\nPages: 4939<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules26164939\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules26164939<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. Aarabi, S. Gholami, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Hydrogen and Lithium Bonds\u2014Lewis Acid Units Possessing Multi-Center Covalent Bonds<br \/>\nJournal: Molecules (Special Issue)<br \/>\nVolume: 26<br \/>\nPages: 6939<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules26226939\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules26226939<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S. Gholami, M. Aarabi, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Coexistence of Intra- and Intermolecular Hydrogen Bonds: Salicylic Acid and Salicylamide and Their Thiol Counterparts<br \/>\nJournal: The Journal of Physical Chemistry A<br \/>\nVolume: 125<br \/>\nPages: 1526-1539<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.0c11183\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.0c11183<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: The coordination of beryllium and magnesium centres in half-sandwich and sandwich compounds<br \/>\nJournal: Journal of Organometallic Chemistry (Special Issue)<br \/>\nVolume: 948<br \/>\nPages: 121906<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jorganchem.2021.121906\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jorganchem.2021.121906<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Intramolecular Hydrogen Bond Energy and Its Decomposition \u2014 O\u2013H\u2219\u2219\u2219O Interactions<br \/>\nJournal: Crystals (Special Issue)<br \/>\nVolume: 11<br \/>\nPages: 5<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/cryst11010005\" target=\"_blank\" rel=\"noopener\">10.3390\/cryst11010005<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. Rodr\u00edguez-Mayorga, <strong>I. Mitxelena<\/strong>, F. Bruneval, <strong>M. Piris<\/strong><br \/>\nTitle: Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 17<br \/>\nPages: 7562-7574<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.1c00858\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.1c00858<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C. Felbek, F. Arrigoni, <strong>David de Sancho<\/strong>, A. Jacq-Bailly, R. B. Best, V. Fourmond, L. Bertini, C. L\u00e9ger<br \/>\nTitle: Mechanism of Hydrogen Sulfide-Dependent Inhibition of FeFe Hydrogenase<br \/>\nJournal: ACS Catal.<br \/>\nVolume: 11<br \/>\nPages: 15162\u201315176<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acscatal.1c04838\" target=\"_blank\" rel=\"noopener\">10.1021\/acscatal.1c04838<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation<br \/>\nJournal: Phys. Rev. Lett.<br \/>\nVolume: 127<br \/>\nPages: 233001<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevLett.127.233001\" target=\"_blank\" rel=\"noopener\">10.1103\/PhysRevLett.127.233001<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>A. Ugartemendia<\/strong>, K. Peeters, P. Ferrari, A. de C\u00f3zar, <strong>J. M. Mercero<\/strong>, E. Janssens, <strong>E. Jimenez-Izal<\/strong><br \/>\nTitle: Doping platinum with germanium: an efficient way to mitigate the CO poisoning<br \/>\nJournal: ChemPhysChem.<br \/>\nVolume: 22<br \/>\nPages: 1603-1610<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202100407\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202100407<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: A. J. Gillett, <strong>C. Tonnel\u00e9<\/strong>,\u2026, <strong>D. Casanova<\/strong>, F. Fages, D. Beljonne, R. H. Friend.<br \/>\nTitle: Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors<br \/>\nJournal: Nature Communications<br \/>\nVolume: 12<br \/>\nPages: 6640<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-021-26689-8\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-021-26689-8<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: T. N. Lewis, <strong>C. Tonnel\u00e9<\/strong>, W. G. Shuler, Z. A. Kasun, H. Sato, A. J. Berges, J. R. Rodriguez, M. J. Krische, <strong>D. Casanova<\/strong>, and C. J. Bardeen<br \/>\nTitle: Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages<br \/>\nJournal: Journal of the American Chemical Society<br \/>\nVolume: 143<br \/>\nPages: 18548\u201318558<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.1c08176\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.1c08176<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>I. Casademont-Reig<\/strong>, R. Guerrero-Avil\u00e9s, <strong>E. Ramos-Cordoba<\/strong>, M. Torrent-Sucarrat, <strong>E. Matito<\/strong><br \/>\nTitle: How Aromatic are Molecular Nanorings? The Case of a Six-porphyrin nanoring.<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume: 60<br \/>\nPages: 24080-24088<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202108997\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202108997<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Lescos, P. Beaujean, <strong>C. Tonnel\u00e9<\/strong>, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet<br \/>\nTitle: Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 23<br \/>\nPages: 23643-23654<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1CP03741B\" target=\"_blank\" rel=\"noopener\">10.1039\/D1CP03741B<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Isidore Last, Joshua Jortner, <strong>Andreas Heidenreich<\/strong><br \/>\nTitle: Two-directional collisional energy exchange between electrons and ions in exploding clusters<br \/>\nJournal: Eur. Phys. J. Spec. Top.<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1140\/epjs\/s11734-021-00107-y\" target=\"_blank\" rel=\"noopener\">10.1140\/epjs\/s11734-021-00107-y<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Andreas Heidenreich<\/strong>, Marcel Mudrich<br \/>\nTitle: Efficient tampering of a coulomb exploding cluster embedded in a hydrogen shell<br \/>\nJournal: Eur. Phys. J. Spec. Top.<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1140\/epjs\/s11734-021-00190-1\" target=\"_blank\" rel=\"noopener\">10.1140\/epjs\/s11734-021-00190-1<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. Mansouri, <strong>D. Casanova<\/strong>, P. Koval, D. S\u00e1nchez-Portal<br \/>\nTitle: GW approximation for open-shell molecules: a first-principles study<br \/>\nJournal: New Journal of Physics<br \/>\nVolume: 23<br \/>\nPages: 093027<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1088\/1367-2630\/ac1bf3\" target=\"_blank\" rel=\"noopener\">10.1088\/1367-2630\/ac1bf3<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>C. Naim <\/strong>, F. Castet, <strong>E. Matito<\/strong><br \/>\nTitle: Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 23<br \/>\nPages: 21227-21239<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d1cp02500g\" target=\"_blank\" rel=\"noopener\">10.1039\/d1cp02500g<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>V. Postils<\/strong>, F. Ruip\u00e9rez, <strong>D. Casanova<\/strong><br \/>\nTitle: Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies<br \/>\nJournal: Journal of Chemical Theory and Computation<br \/>\nVolume: 17<br \/>\nPages: 5825-5838<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.1c00544\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.1c00544<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:  Z. Xu, D. Hean,  C. Climent, <strong>D. Casanova<\/strong>, M. O. Wolf<br \/>\nTitle: Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals<br \/>\nJournal: Materials Advances<br \/>\nVolume: 2<br \/>\nPages: 5777-5784<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1MA00314C\" target=\"_blank\" rel=\"noopener\">10.1039\/D1MA00314C<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>J. Zubeltzu, J. M. Matxain, E. Rezabal<\/strong><br \/>\nTitle: Computational approach to (ZnS)i nanoclusters in ionic liquids<br \/>\nJournal: Physical Review E<br \/>\nVolume: 104<br \/>\nPages: 024604<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevE.104.024604\" target=\"_blank\" rel=\"noopener\">10.1103\/PhysRevE.104.024604<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:  E. Epifanovsky, \u2026, <strong>A. Carreras, E. Ramos-Cordoba, D. Casanova<\/strong>,&#8230;, A. I. Krylov<br \/>\nTitle: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 155<br \/>\nPages: 084801<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0055522\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0055522<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: A. M. Ortu\u00f1o, P. Rein\u00e9, S. Resa, L. \u00c1lvarez de Cienfuegos, V. Blanco, J. M. Paredes, A. J. Mota, G. Mazzeo, S. Abbate, <strong>J. M. Ugalde<\/strong>, <strong>V. Mujica<\/strong>, G. Longhi, D. Miguel, J. M. Cuerva<br \/>\nTitle: Extended enantiopure ortho-phenylene ethylene (o-OPE)-based helical systems as scaffolds for supramolecular architectures: a study of chiroptical response and its connection to the CISS effect<br \/>\nJournal: Org. Chem. Front.<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1QO00822F\" target=\"_blank\" rel=\"noopener\">10.1039\/D1QO00822F<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>I. Mitxelena<\/strong>, <strong>X. L\u00f3pez<\/strong>, <strong>D. de Sancho<\/strong><br \/>\nTitle: Markov state models from hierarchical density-based assignment<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 155<br \/>\nPages: 054102<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0056748\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0056748<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Carmen Suay-Corredera, Maria Rosaria Pricolo, Diana Vel\u00e1zquez-Carreras, Divya Pathak, Neha Nandwani, Carolina Pimenta-Lopes, David S\u00e1nchez-Ortiz, I\u00f1igo Urrutia-Irazabal, Silvia Vilches, Fernando Dominguez, Giulia Frisso, Lorenzo Monserrat, Pablo Garc\u00eda-Pav\u00eda, <strong>David de Sancho<\/strong>, James A. Spudich, Kathleen M. Ruppel, El\u00edas Herrero-Gal\u00e1n, and Jorge Alegre-Cebollada<br \/>\nTitle: Nanomechanical Phenotypes in Cardiac Myosin-Binding Protein C Mutants That Cause Hypertrophic Cardiomyopathy<br \/>\nJournal: ACS Nano<br \/>\nYear: 2021<br \/>\nVolume: 15<br \/>\nPages: 10203 &#8211; 10216<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.1c02242\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.1c02242<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>A. Diaz-Andres, D. Casanova<\/strong><br \/>\nTitle: Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity<br \/>\nJournal: The Journal of Physical Chemistry Letters<br \/>\nVolume: 12<br \/>\nPages: 7400\u20137408<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.1c01908\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.1c01908<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:  S. Medina Rivero, J. Urieta-Mora, A. Molina-Ontoria, C. Mart\u00edn-Fuentes, J. I. Urgel, <strong>M. Zubiria-Ulacia<\/strong>, V. Lloveras, <strong>D. Casanova<\/strong>, J. I. Mart\u00ednez, J. Veciana, D. \u00c9cija, N. Mart\u00edn, J. Casado<br \/>\nTitle: A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch<br \/>\nJournal: Angewandte Chemie International Edition<br \/>\nVolume: 60<br \/>\nPages: 17887-17892<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202104294\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202104294<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>J. Lanuza<\/strong>, A. S\u00e1nchez\u2212Gonz\u00e1lez, N. A. G. Bandeira, <strong>X. Lopez<\/strong>, A. Gil<br \/>\nTitle:  Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2Cl2(DMF)2<br \/>\nJournal: Inorganic Chemistry<br \/>\nVolume: 60<br \/>\nPages: 11177 &#8211; 11191<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.inorgchem.1c01088\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.inorgchem.1c01088<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: E. Shaili, M. J. Romero, <strong>L. Salassa<\/strong>, J. A. Woods, J. S. Butler, I. Romero-Canel\u00f3n, G. Clarkson, A. Habtemariam, P. J. Sadler, N. J. Farrer<br \/>\nTitle: Platinum(IV)-azido monocarboxylato complexes are photocytotoxic under irradiation with visible light<br \/>\nJournal: Dalton Trans.<br \/>\nVolume: 50<br \/>\nPages: 10593 &#8211; 10607<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1DT01730F\" target=\"_blank\" rel=\"noopener\">10.1039\/D1DT01730F<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: G. Salassa, <strong>L. Salassa<\/strong><br \/>\nTitle: Unconventional Approaches in Coordination Chemistry and Organometallic Reactivity<br \/>\nJournal: ACS Omega<br \/>\nVolume: 6<br \/>\nPages: 7240 &#8211; 7247<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsomega.0c05873\" target=\"_blank\" rel=\"noopener\">10.1021\/acsomega.0c05873<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>J. Gurruchaga-Pereda<\/strong>, V. Mart\u00ednez-Mart\u00ednez, <strong>E. Formoso, O. Azpitarte, E. Rezabal, X. Lopez<\/strong>, A. L. Cortajarena, <strong>L. Salassa<\/strong><br \/>\nTitle: Enhancing The Photocatalytic Conversion Of Pt (IV) Substrates By Flavoprotein Engineering<br \/>\nJournal: The Journal of Physical Chemistry Letters<br \/>\nVolume: 12<br \/>\nPages: 4504 &#8211; 4508<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.1c00802\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.1c00802<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S.J. Farley, <strong>L. Salassa<\/strong>, A. M. Pizarro; P. J. Sadler<br \/>\nTitle: Photoactive platinum(II) azopyridine complexes<br \/>\nJournal: Photochemistry and Photobiology<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1111\/php.13405\" target=\"_blank\" rel=\"noopener\">10.1111\/php.13405<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: J. Vera-Iturriaga, K. G. Madrigal-Carrillo , M. L. Hern\u00e1ndez-Pichardo, J. I. Rodr\u00edguez-Hern\u00e1ndez,  <strong>E. Jimenez-Izal<\/strong>, J. A. Montoya de la Fuente<br \/>\nTitle:  A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study<br \/>\nJournal: New J. Chem.<br \/>\nVolume: 45<br \/>\nPages: 10510 &#8211; 10523<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1NJ01725J\" target=\"_blank\" rel=\"noopener\">10.1039\/D1NJ01725J<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>E. Jimenez-Izal, I. Ortiz de Luzuriaga, E. Ramos-C\u00f3rdoba, J. M. Matxain<\/strong><br \/>\nTitle: Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures<br \/>\nJournal: ACS Omega<br \/>\nVolume: 16<br \/>\nPages: 16612 \u2013 16622<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsomega.1c02016\" target=\"_blank\" rel=\"noopener\">10.1021\/acsomega.1c02016<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors:  V. Kachwal, A. Srivastava, S. Thakar, M. Zubiria-Ulacia, D. Gautam, S. Majumder, K. P. Venkatesh, <strong>D. Casanova<\/strong>, R. Chowdhury, N. Rath, S. Mukherjee, P. Alemany and I. R. Laskar<br \/>\nTitle: Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium<br \/>\nJournal: Materials Advances<br \/>\nVolume: 2<br \/>\nPages: 4804 &#8211; 4813<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1MA00277E\" target=\"_blank\" rel=\"noopener\">10.1039\/D1MA00277E<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Jose M. Mercero<\/strong>, <strong>Jesus M. Ugalde<\/strong><br \/>\nTitle: Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters<br \/>\nJournal: J. Phys. Chem. A<br \/>\nVolume: 125<br \/>\nPages: 5246 &#8211; 5255<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.1c02305\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.1c02305<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Joanna I. Lachowicz, Debora Todde, Krystsina Aberamchuk, Giacomo Picci, Sergio Murgia, Valeria M. Nurchi, Marcin Klepka, Diana Kalinowska, Gabriele Dalla Torre, Joni Mujika, <strong>Xabier Lopez<\/strong>, Claudia Caltagirone<br \/>\nTitle: Kojic acid derivatives as double face ligands for metal and phosphate ions.<br \/>\nJournal: Journal of Inorganic Biochemistry<br \/>\nVolume: 222<br \/>\nPages: 111520<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jinorgbio.2021.111520\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jinorgbio.2021.111520<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.P. Sitkiewicz<\/strong>, <strong>E. Ramos-Cordoba<\/strong>, J.M. Luis, <strong>E. Matito<\/strong><br \/>\nTitle: How many electrons can hold an electride?<br \/>\nJournal: J. Phys. Chem. A<br \/>\nVolume: 125<br \/>\nPages: 4819 &#8211; 4835<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.1c02760\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.1c02760<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Frederico F. Martins, \u00c1ngel S\u00e1nchez-Gonz\u00e1lez, <strong>Jose Lanuza<\/strong>, Haralampos N. Miras, <strong>Xabier Lopez<\/strong>, Nuno A. Bandeira, Adri\u00e0 Gil<br \/>\nTitle: Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis<br \/>\nJournal: Chemistry &#8211; A European Journal<br \/>\nVolume: 27<br \/>\nPages: 1 &#8211; 9<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.202004989\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.202004989<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Iker Ortiz de Luzuriaga<\/strong>, <strong>Xabier Lopez<\/strong>, Adri\u00e0 Gil<br \/>\nTitle: Learning to Model G-Quadruplexes: Current Methods and Perspectives<br \/>\nJournal: Annual Review of Biophysics<br \/>\nVolume: 50<br \/>\nPages: 209 &#8211; 243<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1146\/annurev-biophys-060320-091827\" target=\"_blank\" rel=\"noopener\">10.1146\/annurev-biophys-060320-091827<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>J. M. Mercero, J. M. Ugalde, M. Piris<\/strong><br \/>\nTitle: Chemical reactivity studies by the natural orbital functional second-order M\u00f8ller\u2013Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation.<br \/>\nJournal: Theoretical Chemistry Accounts<br \/>\nVolume: 140<br \/>\nPages: 74<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-021-02775-4\" target=\"_blank\" rel=\"noopener\">10.1007\/s00214-021-02775-4<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C. Medina, D. Schomas, N. Rendler, M. Debatin, D. Uhl, A. Ngai, L Ben Ltaief, M. Dumergue, Z. Filus, B. Farkas, R. Flender, L. Haizer, B. Kiss, M. Kurucz, B. Major, S. Toth, F. Stienkemeier, R. Moshammer, T. Pfeifer, S. R. Krishnan, <strong>A. Heidenreich<\/strong>, M. Mudrich<br \/>\nTitle: Single-shot electron imaging of dopant-induced nanoplasmas<br \/>\nJournal: New J. Physics<br \/>\nVolume: 23<br \/>\nPages: 053011<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1088\/1367-2630\/abf7f9\" target=\"_blank\" rel=\"noopener\">10.1088\/1367-2630\/abf7f9<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Maialen Galdeano<\/strong>, Fernando Ruip\u00e9rez, <strong>Jon M. Matxain<\/strong><br \/>\nTitle: Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials<br \/>\nJournal: Polymers<br \/>\nVolume: 13<br \/>\nPages: 1573<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/polym13101573\" target=\"_blank\" rel=\"noopener\">10.3390\/polym13101573<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: R. Cranston, M. C. Vebber, N. A. Rice,&nbsp;<strong>C. Tonnel\u00e9<\/strong>, F. Castet, L. Muccioli, J. L. Brusso, B. H. Lessard<br \/>\nTitle: N-Type Solution-Processed Tin versus Silicon Phthalocyanines: A Comparison of Performance in Organic Thin-Film Transistors and in Organic Photovoltaics<br \/>\nJournal: ACS Applied Electronic Materials<br \/>\nVolume: 3<br \/>\nPages: 1873\u20131885<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsaelm.1c00114\" target=\"_blank\" rel=\"noopener\">10.1021\/acsaelm.1c00114<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>S. Escayola<\/strong>, <strong>C. Tonnel\u00e9<\/strong>, <strong>E. Matito<\/strong>, A. Poater, H. Ottosson, M. Sol\u00e0, <strong>D. Casanova<\/strong>,<br \/>\nTitle: Guidelines for Tuning the Excited State H\u00fcckel\u2013Baird Hybrid Aromatic Character of Pro\u2010Aromatic Quinoidal Compounds<br \/>\nJournal: Angewandte Chemie International Edition<br \/>\nVolume: 60<br \/>\nPages: 10255-10265<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202100261\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202100261<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Paula Andrade-Sampedro, <strong>Jon M. Matxain<\/strong>, Arkaitz Correa<br \/>\nTitle: Pd\u2010Catalyzed C(sp2)\u2212H Alkoxycarbonylation of Phenethyl\u2010 and Benzylamines with Chloroformates as CO Surrogates<br \/>\nJournal: Chemistry: A European Journal<br \/>\nVolume: 27<br \/>\nPages: 5782-5789<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.202005338\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.202005338<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>J. A. Rodr\u00edguez, A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 154<br \/>\nPages: 124116<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0046404\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0046404<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>M. E. Sandoval-Salinas, D. Casanova<\/strong><br \/>\nTitle: The doubly excited state in singlet fission<br \/>\nJournal: ChemPhotoChem<br \/>\nVolume: 5<br \/>\nPages: 282-293<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cptc.202000211\" target=\"_blank\" rel=\"noopener\">10.1002\/cptc.202000211<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Y. Huang, I. A. Buyanova, C. Phansa, <strong>M. E. Sandoval-Salinas<\/strong>, <strong>D. Casanova<\/strong>, W. K. Myers, N. C. Greenham, A. Rao, Akshay, W. M. Chen, Y. Puttisong<br \/>\nTitle: Competition between triplet pair formation and excimer-like recombination controls singlet fission yield<br \/>\nJournal: Cell Reports Physical Science<br \/>\nVolume: 2<br \/>\nPages: 2666-3864<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.xcrp.2021.100339\" target=\"_blank\" rel=\"noopener\">10.1016\/j.xcrp.2021.100339<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: J. F. Huan-Lew-Yee, <strong>M. Piris<\/strong>, J. M. del Campo<br \/>\nTitle: Resolution of the identity approximation applied to PNOF correlation calculations<br \/>\nJournal: Journal of Chemical Physics<br \/>\nVolume: 154<br \/>\nPages: 064102<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0036404\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0036404<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: R. Quintero-Monsebaiz, L. I. Perea-Ram\u00edrez, <strong>M. Piris<\/strong>, A. Vela<br \/>\nTitle: Spectroscopic properties of open shell diatomic molecules using Piris Natural Orbital Functionals<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 23<br \/>\nPages: 2953-2963<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D0CP05430E\" target=\"_blank\" rel=\"noopener\">10.1039\/D0CP05430E<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: R. R. Cranston, M. C. Vebber, J. F. Berbigier, N. A. Rice, <strong>C. Tonnel\u00e9<\/strong>, Z. J. Comeau, N. T. Boileau, J. L. Brusso, A. J. Shuhendler, F. Castet, L. Muccioli, T. L. Kelly, B. H. Lessard<br \/>\nTitle: Thin-film engineering of solution-processable n-type silicon phthalocyanines for organic thin-film transistors<br \/>\nJournal: ACS Applied Materials &amp; Interfaces<br \/>\nVolume: 13<br \/>\nPages: 1008-1020<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/ACSAMI.0C17657\" target=\"_blank\" rel=\"noopener\"> 10.1021\/ACSAMI.0C17657<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: B. King, O. A. Melville, N. A. Rice, S. Kashani, <strong>C. Tonnel\u00e9<\/strong>, H. Raboui, S. Swaraj, T. M. Grant, T. McAfee, T. P. Bender, H. Ade, F., L. Muccioli, B. H. Lessard<br \/>\nTitle: Silicon phthalocyanines for n-type organic thin-film transistors: development of structure-property relationships<br \/>\nJournal: ACS Applied Electronic Materials<br \/>\nVolume: 3<br \/>\nPages: 325-336<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/ACSAELM.0C00871\" target=\"_blank\" rel=\"noopener\">10.1021\/ACSAELM.0C00871<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Z. Xu, C. Climent, C.M. Brown, D. Hean, C.J. Bardeen, <strong>D. Casanova<\/strong>, M.O. Wolf<br \/>\nTitle: Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state<br \/>\nJournal: Chemical Science<br \/>\nVolume: 12<br \/>\nPages: 188-195<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D0SC04715E\" target=\"_blank\" rel=\"noopener\">10.1039\/D0SC04715E<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>M. Piris<\/strong>, <strong>I. Mitxelena<\/strong><br \/>\nTitle: DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry<br \/>\nJournal: Computer Physics Communications<br \/>\nVolume: 259<br \/>\nPages: 107651<br \/>\nYear: 2021<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.cpc.2020.107651\" target=\"_blank\" rel=\"noopener\">10.1016\/j.cpc.2020.107651<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: S.J. Grabowski Title: A\u2013X\u2219\u2219\u2219s Interactions \u2014 Halogen Bonds with s-Electrons as the Lewis Base Centre Journal: Molecules (Special Issue) Volume: 26 Pages: 5175 Year: 2021 DOI: 10.3390\/molecules26175175 Authors: S.J. Grabowski Title: Classification of So-Called Non-Covalent Interactions Based on VSEPR Model Journal: Molecules (Special Issue) Volume: 26 Pages: 4939 Year: 2021 DOI: 10.3390\/molecules26164939 Authors: M. [&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-14522","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\/14522","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=14522"}],"version-history":[{"count":115,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/14522\/revisions"}],"predecessor-version":[{"id":15421,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/14522\/revisions\/15421"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=14522"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=14522"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=14522"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}