{"id":16560,"date":"2022-12-01T14:31:00","date_gmt":"2022-12-01T13:31:00","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=16560"},"modified":"2025-10-02T15:32:57","modified_gmt":"2025-10-02T13:32:57","slug":"2023","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2023\/","title":{"rendered":"2023 (Total=42)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong>Oksana Azpitarte<\/strong>, Ane Zudaire, <strong>Jon Uranga, Xabier Lopez, Luca Salassa, Elena Formoso, Elixabete Rezabal<\/strong><br \/>\nTitle: One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis<br \/>\nJournal:ChemPhysChem<br \/>\nVolume: 24<br \/>\nPages: e2023000<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202300091\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202300091<\/a>\n<\/li>\n<li>\nAuthors: Ines Martinez-Martin, Audrey Crousilles, Juan Pablo Ochoa, Diana Velazquez-Carreras, Simon A. Mortensen, Elias Herrero-Galan, Javier Delgado, Fernando Dominguez, Pablo Garcia-Pavia, <strong>David de Sancho<\/strong>, Matthias Wilmanns and Jorge Alegre-Cebollada<br \/>\nTitle: Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy<br \/>\nJournal: Cell Reports<br \/>\nVolume: 42 (12)<br \/>\nPages: 113490<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.celrep.2023.113490\" target=\"_blank\" rel=\"noopener\">10.1016\/j.celrep.2023.113490<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S. Medina Rivero, M. J. Alonso-Navarro, <strong>C. Tonnel\u00e9<\/strong>, J. M. Mar\u00edn-Beloqui, F. Su\u00e1rez-Blas, T. M. Clarke, S. Kang, J. Oh, M. Mar Ramos, D. Kim, <strong>D. Casanova<\/strong>, J. L. Segura, J. Casado<br \/>\nTitle: V-Shaped Tr\u00f6ger Oligothiophenes Boost Triplet Formation by CT Mediation and Symmetry Breaking<br \/>\nJournal: J. Am. Chem. Soc.<br \/>\nVolume: 145<br \/>\nPages:  27295-27306<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.3c06916\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.3c06916<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. Aarabi, S. Gholami, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Double Centrosymmetric Si\u00b7\u00b7\u00b7\u03c0 Tetrel Bonds as New Synthons\u2500Evidence from Crystal Structures and DFT Calculations<br \/>\nJournal: J. Phys. Chem. A<br \/>\nVolume: 127<br \/>\nPages: 9995-10007<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.3c06514\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.3c06514<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthor: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Ga&#8230;C Triel Bonds\u2014Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures<br \/>\nJournal: Int. J. Mol. Sci.<br \/>\nVolume: 24<br \/>\nPages: 12212<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/ijms241512212\" target=\"_blank\" rel=\"noopener\">10.3390\/ijms241512212<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthor: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: C\u2013H\u22efC hydrogen bond and alkali metal C\u22efZ\u22efC (Z = Li, Na, K) analogues \u2013 N-heterocyclic carbenes in coordination spheres of protons and alkali metal cations: crystal structures and theoretical analysis<br \/>\nJournal: CrystEngComm<br \/>\nVolume: 25<br \/>\nPages: 4450-4461<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d3ce00522d\" target=\"_blank\" rel=\"noopener\">10.1039\/d3ce00522d<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Sitkiewicz S.P., Matito E.<\/strong>, Luis J.M., Zalesny R.<br \/>\nTitle: Pitfall in simulations of vibronic TD-DFT spectra: Diagnosis and assessment.<br \/>\nJournal:  Phys. Chem. Chem. Phys.<br \/>\nVolume: 25<br \/>\nPages: 30193\u201330197<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3CP04276F\" target=\"_blank\" rel=\"noopener\">10.1039\/D3CP04276F<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J. P. Calupitan, A. Berdonces-Layunta, A. Aguilar-Galindo, M. Vilas-Varela, D. Pe\u00f1a, <strong>D. Casanova<\/strong>, M. Corso, D. G. de Oteyza, T. Wang<br \/>\nTitle: Emergence of \u03c0-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects<br \/>\nJournal: Nano Letters<br \/>\nVolume: 23<br \/>\nPages: 9832-9840<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.nanolett.3c02586\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.nanolett.3c02586<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Aduriz-Arrizabalaga, J; Mercero, JM; De Sancho, D; Lopez, X<\/strong><br \/>\nTitle: Rules governing metal coordination in A\u03b2-ZnII complex models from quantum mechanical calculations<br \/>\nJournal: Phys Chem Chem Phys<br \/>\nVolume: 25<br \/>\nPages: 27618-27627<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d3cp02070c\" target=\"_blank\" rel=\"noopener\">10.1039\/d3cp02070c<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Silva-Brea, D; De Sancho, D; Lopez, X<\/strong><br \/>\nTitle: Influence of metal binding on the conformational landscape of neurofilament peptides<br \/>\nJournal: Phys Chem Chem Phys<br \/>\nVolume: 25<br \/>\nPages: 26429-26442<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3CP03179A\" target=\"_blank\" rel=\"noopener\">10.1039\/D3CP03179A<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: K. Sven, <strong>A. Cebreiro-Gallardo<\/strong>, P. Pokhilko, <strong>D. Casanova<\/strong>, A. Krylov<br \/>\nTitle: State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks<br \/>\nJournal: J. Phys. Chem. A<br \/>\nVolume: 127<br \/>\nPages: 8459-8472<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.3c04134\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.3c04134<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. E. Sandoval-Salinas, G. Ricci, A. J. P\u00e9rez-Jim\u00e9nez, <strong>D. Casanova<\/strong>, Y. Olivier, J. C. Sancho-Garc\u00eda<br \/>\nTitle: Correlation vs. exchange competition drives the singlet\u2013triplet excited-state inversion in non-alternant hydrocarbons<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 25<br \/>\nPages: 26417-26428<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3CP02465B\" target=\"_blank\" rel=\"noopener\">10.1039\/D3CP02465B<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: M. Vilas-Varela, F. Romero-Lara, A. Vegliante, J. P. Calupitan, A. Mart\u00ednez, L. Meyer, U. Uriarte-Amiano, N. Friedrich, D. Wang, F. Schulz, N. E. Koval, M. E. Sandoval-Salinas, <strong>D. Casanova<\/strong>, M. Corso, E. Artacho, D. Pe\u00f1a, J. I. Pascual<br \/>\nTitle: On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume: 62<br \/>\nPages: e202307884<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202307884\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202307884<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Paul S., Kitakado H., Suga K., Kotani R., Dey N., Venkatramani R., <strong>Matito E.<\/strong>, Saito S., Dasgupta J.<br \/>\nTitle: Triplet Conformation in Chromophore-Fused Cyclooctatetraene Dyes.<br \/>\nJournal: J. Mater. Chem. C<br \/>\nVolume: 11<br \/>\nPages: 12243-12253<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3TC02151C\" target=\"_blank\" rel=\"noopener\">10.1039\/D3TC02151C<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>J. M. Mercero<\/strong>, R. Grande-Aztatzi, <strong>J. M. Ugalde<\/strong>, <strong>M. Piris<\/strong><br \/>\nTitle: Natural Orbital Functional Theory Studies of All-Metal Aromaticity. The Al3 anion<br \/>\nJournal: Adv. Quantum Chem.<br \/>\nVolume: 88<br \/>\nPages: 229-248<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/bs.aiq.2023.02.006\" target=\"_blank\" rel=\"noopener\">10.1016\/bs.aiq.2023.02.006<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Long, S. Medina Rivero, F. Sun, D. Wang, D. Chekulaev, <strong>C. Tonnel\u00e9, D. Casanova<\/strong>, J. Casado, Y. Zheng<br \/>\nTitle: A Single-Crystal Monomer to Single-Crystal Polymer Reaction Activated by a Triplet Excimer in a Zipper Mechanism<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume: 62<br \/>\nPages: e202308780<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202308780\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202308780<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: B. Wang, Y. Wu, D. Liu, A. S. Vasenko, <strong>D. Casanova<\/strong>, O. V. Prezhdo<br \/>\nTitle: Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 14<br \/>\nPages: 8289\u20138295<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.3c02187\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.3c02187<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S. Gorgon, K. Lv, J. Gr\u00fcne, B.H. Drummond, W.K. Myers, G. Londi, G. Ricci, D. Valverde,                <strong>C. Tonnel\u00e9<\/strong>, P.Murto, A.S. Romanov, <strong>D. Casanova<\/strong>, V. Dyakonov, A. Sperlich, D. Beljonne, Y. Olivier, F. Li, R.H. Friend, E.W. Evans.<br \/>\nTitle: Reversible spin-optical interface in luminescent organic radicals<br \/>\nJournal: Nature<br \/>\nVolume: 620<br \/>\nPages: 538-544<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41586-023-06222-1\" target=\"_blank\" rel=\"noopener\">10.1038\/s41586-023-06222-1<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C Medina, A \u00d8 L\u00e6gdsmand, L Ben Ltaief, Z Hoque, A H Roos, L Jurkovi\u010dov\u00e1, O Hort, O Finke, M Albrecht, J Nejdl, F Stienkemeier, J Andreasson, E Klime\u0161ov\u00e1, M Krikunova, <strong>A Heidenreich<\/strong>, M Mudrich<br \/>\nTitle: Long-lasting XUV activation of helium nanodroplets for avalanche ionization<br \/>\nJournal: New Journal of Physics<br \/>\nVolume: 25<br \/>\nPages: 053030<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1088\/1367-2630\/acd5f6\" target=\"_blank\" rel=\"noopener\">10.1088\/1367-2630\/acd5f6<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>A. Diaz-Andres<\/strong>, J. Mar\u00edn-Beloqui, J. Wang, J. Liu, J. Casado, <strong>D. Casanova<\/strong><br \/>\nTitle: Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic\/aromatic hybrid<br \/>\nJournal:  Chemical Science<br \/>\nVolume: 14<br \/>\nPages:  6420-6429<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3SC00405H\" target=\"_blank\" rel=\"noopener\">10.1039\/D3SC00405H<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Naim C.<\/strong>, Vangheluwe R., Ledoux-Rak B., Champagne B., <strong>Tonnel\u00e9 C.<\/strong>, Blanchard-Desce M., <strong>Matito E.<\/strong>, Castet F.<br \/>\nTitle: Electric-field induced second harmonic generation of push-pull polyenic dyes: Experimental and theoretical characterizations.<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 25<br \/>\nPages: 13978-13988<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d3cp00750b\" target=\"_blank\" rel=\"noopener\">10.1039\/d3cp00750b<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: T. Wang, P. Angulo-Portugal, A. Berdonces-Layunta, A. Jancarik, A. Gourdon, J. Holec, M. Kumar, D. Soler, P. Jelinek, <strong>D. Casanova<\/strong>, M. Corso, D. G. de Oteyza, J. P. Calupitan<br \/>\nTitle: Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs<br \/>\nJournal:  J. Am. Chem. Soc<br \/>\nVolume: 145<br \/>\nPages:  10333-10341<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.3c02027\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.3c02027<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:  Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, <strong>Elisa Jimenez-Izal<\/strong><br \/>\nTitle: Pt\u2009:\u2009Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation<br \/>\nJournal: ChemCatChem<br \/>\nVolume: 15<br \/>\nPages: e202201533-e202201543<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cctc.202201533\" target=\"_blank\" rel=\"noopener\">10.1002\/cctc.202201533<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthor: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 25<br \/>\nPages: 9636-9647<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3CP00348E\" target=\"_blank\" rel=\"noopener\">10.1039\/D3CP00348E<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: T. J. Gately, <strong>R. A. Boto<\/strong>,  M. J. Tauber, <strong>D. Casanova<\/strong>,  C. J. Bardeen<br \/>\nTitle: Stable Room Temperature Nitrenes Created by Photolysis of Crystalline 4-Azido-2,3,5,6-tetrafluorobenzoic Acid<br \/>\nJournal:  J. Phys. Chem. C<br \/>\nVolume: 127<br \/>\nPages:  4816\u20134824<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.2c08231\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcc.2c08231<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Naim C.<\/strong>, Besal\u00fa P., Zalesny R., Luis J.M., Castet F., <strong>Matito E.<\/strong><br \/>\nTitle: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 19<br \/>\nPages: 1474-1485<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.2c01212\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.2c01212<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J. F. Huan Lew-Yee, <strong>M. Piris<\/strong>, J. M. del Campo<br \/>\nTitle: Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional<br \/>\nJournal:  J. Chem. Phys.<br \/>\nVolume: 158<br \/>\nPages: 084110<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0137378\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0137378<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J. Wang,  F. G. G\u00e1mez,  J. Mar\u00edn-Beloqui,  <strong>A. Diaz-Andres<\/strong>,  X. Miao,  <strong>D. Casanova<\/strong>,  J. Casado,  J. Liu<br \/>\nTitle: Synthesis of a Dicyclohepta[a,g]heptalene-Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non-Alternant Topologies<br \/>\nJournal:  Angew. Chem. Int. Ed.<br \/>\nVolume: 62<br \/>\nPages:  e202217124<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202217124\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202217124<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Telleria X., Ramos-Cordoba E.<\/strong>, Rodr\u00edguez-Mayorga M., <strong>Matito E., Ugalde J.M., Lopez X.<\/strong><br \/>\nTitle: Aufbau Principle and Triplet-Singlet in Spherical Hooke Atoms.<br \/>\nJournal: Int. J. Quant. Chem.<br \/>\nVolume: 123<br \/>\nPages: e27019<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/qua.27019\" target=\"_blank\" rel=\"noopener\">10.1002\/qua.27019<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Woller T., Casademont-Reig I., Garci\u0301a V., Contreras-Garci\u0301a J., Tiznado T., Torrent-Sucarrat M., <strong>Matito E.<\/strong>, Alonso M.<br \/>\nTitle: Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.<br \/>\nJournal: Chem. Eur. J.<br \/>\nVolume: 29<br \/>\nPages: e202202264<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.202202264\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.202202264<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>J. A. Rodr\u00edguez-Jim\u00e9nez, A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Spin\u2013Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction<br \/>\nJournal:  J. Phys. Chem. A<br \/>\nVolume: 127<br \/>\nPages:  1206-1218<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.2c08056\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpca.2c08056<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Abel Carreras<\/strong>, Andreas Lorbach, Guillermo C. Bazan, Pere Alemany, Guang Wu, Miguel A. Garcia-Garibay, Emily F. Maverick<br \/>\nTitle: An Unusual Fullerene\u2013Carbene Adduct: Thermal Motion, Disorder, or Both?<br \/>\nJournal: Helvetica Chimica Acta<br \/>\nVolume: 106<br \/>\nPages: e202200142<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/hlca.202200142\" target=\"_blank\" rel=\"noopener\">10.1002\/hlca.202200142<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Xabier Telleria-Allika, Jose M. Mercero, Jesus M. Ugalde, Xabier Lope, Jon M. Matxain<\/strong><br \/>\nTitle: Few electron systems confined in Gaussian potential wells and connection to Hooke atoms<br \/>\nJournal: Int. J. Quantum Chem. (Open Access)<br \/>\nVolume: 123<br \/>\nPages: e27043<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/qua.27043\" target=\"_blank\" rel=\"noopener\">10.1002\/qua.27043<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Leire Villaescusa , Iker Hern\u00e1ndez, Laura Azcune, Ainhoa Rudi, <strong>Jos\u00e9 M. Mercero<\/strong>, , Aitor Landa, Mikel Oiarbide, Claudio Palomo<br \/>\nTitle: Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins<br \/>\nJournal: J. Org. Chem.<br \/>\nVolume: 88<br \/>\nPages: 972\u2013987<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.joc.2c02403\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.joc.2c02403<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Antonio Reifs, <strong>Irene Ruiz Ortiz<\/strong>, Amaia Ochandorena Saa, J\u00f6rg Sch\u00f6nfelder, <strong>David De Sancho<\/strong>, Victor Mu\u00f1oz, Raul Perez-Jimenez<br \/>\nTitle: Compliant mechanical response of the ultrafast folding protein EnHD under force<br \/>\nJournal: Communications Physics<br \/>\nVolume: 6<br \/>\nPages: 7<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s42005-022-01125-5\" target=\"_blank\" rel=\"noopener\">10.1038\/s42005-022-01125-5<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthor: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis<br \/>\nJournal: Cryst. Growth Des.<br \/>\nVolume: 23<br \/>\nPages: 489-500<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.cgd.2c01139\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.cgd.2c01139<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors:  J. F. Huan Lew-Yee, J. M. del Campo, <strong>M. Piris<\/strong><br \/>\nTitle: Electron correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 19<br \/>\nPages: 211-220<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.2c01093\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.2c01093<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>G. Frenking<\/strong><br \/>\nTitle: Heretical thoughts about the present understanding and description of the chemical bond.<br \/>\nJournal: Mol. Phys.<br \/>\nPages: e2110168<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1080\/00268976.2022.2110168\" target=\"_blank\" rel=\"noopener\">10.1080\/00268976.2022.2110168<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S. Pan, <strong>G. Frenking<\/strong><br \/>\nTitle: Comment on The oxidation state in low-valent beryllium and magnesium compounds.<br \/>\nJournal:  Chem. Sci.<br \/>\nVolume: 14<br \/>\nPages: 379<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2SC04231B\" target=\"_blank\" rel=\"noopener\">10.1039\/D2SC04231B<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Y. Dai, A. Calzolari, <strong>M. Zubiria-Ulacia, D. Casanova<\/strong>, F. Negri<br \/>\nTitle: Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates<br \/>\nJournal:  Molecules<br \/>\nVolume: 28<br \/>\nPages: 119<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules28010119\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules28010119<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: R. Prieto-Montero, <strong>A. Diaz-Andres<\/strong>, A. Prieto-Casta\u00f1eda, A. Tabero, A. Longarte, A. R. Agarrabeitia, A. Villanueva, M. J. Ortiz, R. Montero, <strong>D. Casanova<\/strong>, V. Mart\u00ednez-Mart\u00ednez<br \/>\nTitle: Halogen-free photosensitizers based on meso-enamine-BODIPYs for bioimaging and photodynamic therapy<br \/>\nJournal:  J. Mater. Chem. B<br \/>\nVolume: 311<br \/>\nPages: 169-179<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2TB01515C\" target=\"_blank\" rel=\"noopener\">10.1039\/D2TB01515C<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Yonghwan Kwon, Jungwook Lee, Yeonjin Noh, Doyon Kim, Yungyeong Lee, Changhoon Yu, <strong>Juan Carlos Roldao<\/strong>, Siyang Feng, Johannes Gierschner, Reinhold Wannemacher, Min Sang Kwon<br \/>\nTitle: Formation and degradation of strongly reducing cyanoarene-based radical anions towards efficient radical anion-mediated photoredox catalysis<br \/>\nJournal: Nature Communications<br \/>\nVolume: 14<br \/>\nPages: 92<br \/>\nYear: 2023<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41467-022-35774-5\" target=\"_blank\" rel=\"noopener\">10.1038\/s41467-022-35774-5<\/a><\/li>\n<\/ul>\n<p><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><\/p>\n<p><strong><\/strong><strong><\/strong><\/p>\n<p><strong><\/strong><strong><\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Oksana Azpitarte, Ane Zudaire, Jon Uranga, Xabier Lopez, Luca Salassa, Elena Formoso, Elixabete Rezabal Title: One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis Journal:ChemPhysChem Volume: 24 Pages: e2023000 Year: 2023 DOI: 10.1002\/cphc.202300091 Authors: Ines Martinez-Martin, Audrey Crousilles, Juan Pablo Ochoa, Diana Velazquez-Carreras, Simon A. Mortensen, Elias Herrero-Galan, Javier Delgado, Fernando Dominguez, [&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":[68,166],"tags":[],"class_list":["post-16560","post","type-post","status-publish","format-standard","hentry","category-3_publications","category-1_articles"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/16560","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=16560"}],"version-history":[{"count":86,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/16560\/revisions"}],"predecessor-version":[{"id":20160,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/16560\/revisions\/20160"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=16560"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=16560"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=16560"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}