{"id":18314,"date":"2023-12-20T14:00:00","date_gmt":"2023-12-20T13:00:00","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=18314"},"modified":"2024-12-02T11:59:13","modified_gmt":"2024-12-02T10:59:13","slug":"2024","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2024\/","title":{"rendered":"2024 (Total=43)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong> A. Ugartemendia, R. M. Bergua, J. M. Mercero, E. Jimenez-Izal<\/strong><br \/>\nTitle: Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications<br \/>\nJournal: International Journal of Hydrogen Energy<br \/>\nVolume: 89<br \/>\nPages: 233\u2013253<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.ijhydene.2024.09.279\" target=\"_blank\" rel=\"noopener\">10.1016\/j.ijhydene.2024.09.279<\/a><\/li>\n<li>\nAuthors: <strong>M. Piris, X. Lopez, J. M. Ugalde<\/strong><br \/>\nTitle: Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 15<br \/>\nPages: 12138\u221212143<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.4c03010\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.4c03010<\/a><\/li>\n<li>\nAuthors: <strong>R. A. Boto, A.  Cebreiro-Gallardo<\/strong>, R. E. Mench\u00f3n, <strong>D. Casanova<\/strong><br \/>\nTitle: Electron\u2013Spin Relaxation in Boron-Doped Graphene Nanoribbons<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 9906\u20139916<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00933\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.4c00933<\/a><\/li>\n<li>\nAuthors: C. Magne, S. Streckaite, <strong>R. A. Boto<\/strong>, E. Dom\u00ednguez-Ojeda, M. Gromova, A. Echeverri, F. S. Brigiano, M-H. Ha-Thi, M. Fanckevi\u010dius, V. Ja\u0161inskas, A. Quaranta, A. A. Pascal, M. Koepf, <strong>D. Casanova<\/strong>, T. Pino, B. Robert, J. Contreras-Garc\u00eda, D. Finkelstein-Shapiro, V. Gulbinas, M. J.Llansola-Portoles<br \/>\nTitle: Perylene-derivative singlet exciton fission in water solution<br \/>\nJournal: Chem. Sci.<br \/>\nVolume: 15<br \/>\nPages: 17831-17842<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4SC04732J\" target=\"_blank\" rel=\"noopener\">10.1039\/D4SC04732J<\/a><\/li>\n<li>\nAuthors: <strong>M. Piris<\/strong><br \/>\nTitle: Exploring the potential of natural orbital functionals<br \/>\nJournal:  Chem. Sci.<br \/>\nVolume: 15<br \/>\nPages: 17284-17291<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4SC05810K\" target=\"_blank\" rel=\"noopener\">10.1039\/D4SC05810K<\/a><\/li>\n<li>\nAuthors: <strong>Escayola S.<\/strong>, Labella J., Szczepanik D.W., Poater A., Torres T., Sol\u00e0 M., <strong>Matito E.<\/strong><br \/>\nTitle: From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption Spectra.<br \/>\nJournal:  Inorg. Chem.<br \/>\nVolume: 63<br \/>\nPages: 18251-18262<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.inorgchem.4c03139\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.inorgchem.4c03139<\/a><\/li>\n<li>\nAuthors: Fabian Hink, <strong>Julen Aduriz-Arrizabalaga, Xabier Lopez<\/strong>, Hiroaki Suga, <strong>David De Sancho<\/strong>, Joseph M. Rogers<br \/>\nTitle: Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap<br \/>\nJournal: J. Am. Chem. Soc.<br \/>\nVolume: 146<br \/>\nPages: 24348\u201324357<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.4c05378\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.4c05378<\/a><\/li>\n<li>\nAuthors: Pablo Iruzubieta, Alberto Damborenea, Mihaela Ioghen, Simon Bajew, Roberto Fernandez-Torr\u00f3n, Ana T\u00f6pf, \u00c1lvaro Herrero-Reiriz, Diana Epure, Katharina Vill, Aurelio Hern\u00e1ndez-La\u00edn, Mar\u00eda Manterola, Mikel Azkargorta, Oihane Pikatza-Menoio, Laura P\u00e9rez-Fernandez, Mikel Garc\u00eda-Puga, Gisela Gaina, Alexandra Bastian, Ioana Streata, Maggie C Walter, Wolfgang M\u00fcller-Felber, Simone Thiele, Saioa Morag\u00f3n, Nerea Bastida-Lertxundi, Aitziber L\u00f3pez-Cortajarena, Felix Elortza, Gorka Gere\u00f1u, Sonia Alonso-Martin, Volker Straub, <strong>David de Sancho<\/strong>, Raluca Teleanu, Adolfo L\u00f3pez de Munain, Lorea Bl\u00e1zquez<br \/>\nTitle: Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features<br \/>\nJournal: Brain<br \/>\nVolume: 147<br \/>\nPages: 2867\u20132883<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1093\/brain\/awae046\" target=\"_blank\" rel=\"noopener\">10.1093\/brain\/awae046<\/a><\/li>\n<li>\nAuthors: HH. Cho, S. Gorgon, G. Londi, S. Giannini, C. Cho, P. Ghosh,  <strong>C. Tonnel\u00e9, D. Casanova <\/strong>, Y. Olivier, T. K. Baikie, F. Li, D. Beljonne, N. C. Greenham, R. H. Friend and E. W. Evans<br \/>\nTitle: Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons<br \/>\nJournal: Nature Photonics<br \/>\nVolume: 18<br \/>\nPages: 905\u2013912<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41566-024-01458-3\" target=\"_blank\" rel=\"noopener\">10.1038\/s41566-024-01458-3<\/a><\/li>\n<li>\nAuthors: <strong>J. Owona, D. Casanova<\/strong>, L. Truflandier, F. Castet, <strong>C. Tonnel\u00e9<\/strong><br \/>\nTitle: Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals<br \/>\nJournal: Journal of Materials Chemistry C<br \/>\nVolume: 12<br \/>\nPages: 13495-13507<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d4tc02550d\" target=\"_blank\" rel=\"noopener\">10.1039\/d4tc02550d<\/a><\/li>\n<li>\nAuthors: <strong>Orozco-Ic M., Soriano-Agueda L.<\/strong>, Sundholm D., <strong>Matito E.<\/strong>, Merino G.<br \/>\nTitle: Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments<br \/>\nJournal: Chem. Sci.<br \/>\nVolume: 15<br \/>\nPages: 12906-12921<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4SC02269F\" target=\"_blank\" rel=\"noopener\">10.1039\/D4SC02269F<\/a><\/li>\n<li>\nAuthors: <strong>J. Gr\u00e8bol, E. Matito <\/strong>, P. Salvador<br \/>\nTitle: Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert Space?<br \/>\nJournal: Chem. Eur. J.<br \/>\nVolume: 30<br \/>\nPages: e202401282<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.202401282\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.202401282<\/a><\/li>\n<li>\nAuthors: C. Climent, Z. Xu, M. O. Wolf, <strong>D. Casanova<\/strong><br \/>\nTitle: Predictive Guidelines for Electrocyclization of Dithienylethenes<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 15<br \/>\nPages:  8042-8048<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.4c01616\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.4c01616<\/a><\/li>\n<li>Authors: Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, <strong>D. Casanova<\/strong> et al.<br \/>\nTitle: Quantum-centric supercomputing for materials science: A perspective on challenges and future directions<br \/>\nJournal: Future Gener. Comput. Syst.<br \/>\nVolume: 160<br \/>\nPages: 666-710<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.future.2024.04.060\" target=\"_blank\" rel=\"noopener\">10.1016\/j.future.2024.04.060<\/a><\/li>\n<li>Authors: <strong>A. Ugartemendia, J. M. Mercero, E. Jimenez-Izal<\/strong>, A. de Cozar<br \/>\nTitle: Doping effects on ethane\/ethylene dehydrogenation catalyzed by Pt2X nanoclusters<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 25<br \/>\nPages: e202400095-e202400105<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202400095\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202400095<\/a><\/li>\n<li>Authors: L. Franco, I. A. Bonfil-Rivera, <strong>J. F. H. Lew-Yee, M. Piris<\/strong>, J. M. del Campo, R. A. Vargas-Hern\u00e1ndez<br \/>\nTitle: Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 160<br \/>\nPages: 244107<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0213719\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0213719<\/a><\/li>\n<li>Authors: <strong>N. Vaquero-Sabater<\/strong>, A. Carreras, R. Or\u00fas, N. J. Mayhall, <strong>D. Casanova<\/strong><br \/>\nTitle: Physically Motivated Improvements of Variational Quantum Eigensolvers<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 5133-5144<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00329\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.4c00329<\/a><\/li>\n<li>Author: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Hydrogen bond types which do not fit accepted definitions<br \/>\nJournal: Chem. Commun.<br \/>\nVolume: 60<br \/>\nPages: 6239-6255<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d4cc01769b\" target=\"_blank\" rel=\"noopener\">10.1039\/d4cc01769b<\/a><\/li>\n<li>Authors: A. Fernandez-Calvo, A. Reifs, L. Saa, A. L. Cortajarena, <strong>D. De Sancho<\/strong>, R. Perez-Jimenez<br \/>\nTitle: The strongest protein binder is surprisingly labile<br \/>\nJournal: Protein Science<br \/>\nVolume: 33<br \/>\nPages: e5030<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/pro.5030\" target=\"_blank\" rel=\"noopener\">10.1002\/pro.5030<\/a><\/li>\n<li>Authors: P. Salvador, <strong>E. Ramos-Cordoba<\/strong>, M. Montilla, L. Pujal, and M. Gimferrer<br \/>\nTitle: APOST-3D: Chemical Concepts from Wavefunction Analysis<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 160<br \/>\nPages: 172502<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0206187\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0206187<\/a><\/li>\n<li>Authors: <strong>X. Gastearena, J. M. Ugalde<\/strong>, G. E. Pieslinger, E. San Sebastian, <strong>E. Jim\u00e9nez-Izal<\/strong><br \/>\nTitle: Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity.<br \/>\nJournal: Communications Physics<br \/>\nVolume: 7<br \/>\nPages: 158<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s42005-024-01651-4\" target=\"_blank\" rel=\"noopener\">10.1038\/s42005-024-01651-4<\/a><\/li>\n<li>Authors: J. Echeverr\u00eda, <strong>J. M. Ugalde<\/strong><br \/>\nTitle: Foreword: Large Techno Social Systems. Emergence of Social Welfare Techno Systems<br \/>\nJournal: Revista Internacional de los Estudios Vascos (RIEV)<br \/>\nVolume: 68<br \/>\nPages: 2<br \/>\nYear: 2024<br \/>\nURL: <a href=\"https:\/\/www.eusko-ikaskuntza.eus\/es\/riev\/foreword-large-techno-social-systems-emergence-of-social-welfare-techno-systemshitzaurrea-sistema-teknosozial-handiak\/rart-24859\/\">https:\/\/www.eusko-ikaskuntza.eus\/es\/riev\/foreword-large-techno-social-systems-emergence-of-social-welfare-techno-systemshitzaurrea-sistema-teknosozial-handiak\/rart-24859\/<\/a><\/li>\n<li>Authors: L. Montero-Cabrera, A. Montero-Alejo, A. Aspuru-Guzik, J. Garcia de la Vega, <strong>M. Piris<\/strong>, L. D\u00edaz-Fern\u00e1ndez, Y. P\u00e9rez-Badell, A. Guerra-Barroso, J. Alfonso-Ramos, J. Rodr\u00edguez, M. Fuentes-Montero, C. de Armas<br \/>\nTitle: Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 160<br \/>\nPages: 214108<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0208809\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0208809<\/a><\/li>\n<li>Authors: <strong>A. Diaz-Andres, C. Tonnel\u00e9, D. Casanova<\/strong><br \/>\nTitle: Electronic Couplings for Triplet\u2013Triplet Annihilation Upconversion in Crystal Rubrene<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 4288-4297<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00185\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.4c00185<\/a><\/li>\n<li>Authors: I. Mitxelena, <strong>M. Piris<\/strong><br \/>\nTitle: Assessing the global natural orbital functional approximation on model systems with strong correlation<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 160<br \/>\nPages: 204106<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0207325\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0207325<\/a><\/li>\n<li>Authors: <strong>M. Piris<\/strong><br \/>\nTitle: Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments<br \/>\nJournal: Adv. Quantum Chem.<br \/>\nVolume: 90<br \/>\nPages: 15-66<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"https:\/\/doi.org\/10.1016\/bs.aiq.2024.04.002\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/bs.aiq.2024.04.002<\/a><\/li>\n<li>Authors: P. Preethalayam, <strong>J. C. Roldao<\/strong>, F. Castet, <strong>D. Casanova<\/strong>, S. Radenkovi\u0107 and H. Ottosson<br \/>\nTitle: 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States<br \/>\nJournal: Chem. Eur. J.<br \/>\nVolume: 30<br \/>\nPages: e202303549<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/chem.202303549\" target=\"_blank\" rel=\"noopener\">10.1002\/chem.202303549<\/a><\/li>\n<li>Authors: S. Agrawal, B. Wang, Y. Wu, <strong>D. Casanova<\/strong>, and O. Prezhdo<br \/>\nTitle: Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics<br \/>\nJournal: Nanoscale<br \/>\nVolume: 16<br \/>\nPages: 8986-8995<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4NR00606B\" target=\"_blank\" rel=\"noopener\">10.1039\/D4NR00606B<\/a><\/li>\n<li>Authors: A. Reifs, A. Fernandez-Calvo, B. Alonso-Lerma, J. Sch\u00f6nfelder, D. Franco, M. Ortega-Mu\u00f1oz, S. Casares, C. Jimenez-Lopez, L. Saa, A. L. Cortajarena, <strong>D. De Sancho<\/strong>, E. San Sebastian, R. Perez-Jimenez<br \/>\nTitle: High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4<br \/>\nJournal: Journal of Biological Chemistry<br \/>\nVolume: 300<br \/>\nPages: 107133<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.jbc.2024.107133\" target=\"_blank\" rel=\"noopener\">10.1016\/j.jbc.2024.107133<\/a><\/li>\n<li>Authors: <strong>A. Ugartemendia<\/strong>, I. Casademont-Reig, L. Zhao, Z. Zhang, G. Frenking, <strong>J. M. Ugalde<\/strong>, A. Garcia-Lekue, <strong>E. Jimenez-Izal<\/strong><br \/>\nTitle: Deciphering the chemical bond of trivalent oxygen atom in oxygen doped graphene<br \/>\nJournal: Chem. Sci.<br \/>\nVolume: 15<br \/>\nPages: 6151-6159<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4SC00142G\" target=\"_blank\" rel=\"noopener\">10.1039\/D4SC00142G<\/a><\/li>\n<li>Authors: <strong>S. Escayola, E. Jimenez-Izal, J. M. Ugalde, E. Matito<\/strong>, R. Grande-Aztatzi, <strong>J. M. Mercero<\/strong><br \/>\nTitle: Unveiling the Quantum Secrets of Triel Metal Triangles: A Tale of Stability, Aromaticity, and Relativistic Effects<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 26<br \/>\nPages: 12619-12627<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4CP00484A\" target=\"_blank\" rel=\"noopener\">10.1039\/D4CP00484A<\/a><\/li>\n<li>Authors: <strong>S. P. Sitkiewicz, R. R. Ferrad\u00e1s, E. Ramos-Cordoba,<\/strong>, R. Zalesny, <strong>E. Matito<\/strong>, J. M. Luis<br \/>\nTitle: Spurious Oscillations Caused by Density Functional Appproximations: Who is to blame, Exchange or Correlation?<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 3144-3153<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c01339\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.3c01339<\/a><\/li>\n<li>Authors: <strong>A. E. Izu, J. M. Matxain, D. Casanova<\/strong><br \/>\nTitle: Reverse intersystem crossing mechanisms in doped triangulenes<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 26<br \/>\nPages: 11459-11468<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D4CP00304G\" target=\"_blank\" rel=\"noopener\">10.1039\/D4CP00304G<\/a><\/li>\n<li>Authors: <strong>J. F. H. Lew-Yee<\/strong>, I. A. Bonfil-Rivera, <strong>M. Piris<\/strong>, J. M. del Campo<br \/>\nTitle: Excited states by coupling Piris natural orbital functionals with extended random phase approximation<br \/>\nJournal: J. Chem. Theory Comp.<br \/>\nVolume: 20<br \/>\nPages: 2140\u20132151<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c01194\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.3c01194<\/a><\/li>\n<li>Authors: S. Agrawal, <strong>D. Casanova<\/strong>, D. J. Trivedi, and O. V. Prezhdo<br \/>\nTitle: Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 15<br \/>\nPages: 2202-2208<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.3c03621\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.3c03621<\/a><\/li>\n<li>Authors: <strong>M. Orozco-Ic, L. Soriano-Agueda, S. Escayola<\/strong>, G. Merino, D. Sundholm, <strong>E. Matito<\/strong><br \/>\nTitle: Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study.<br \/>\nJournal: J. Org. Chem.<br \/>\nVolume: 89<br \/>\nPages: 2459-2466<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.joc.3c02485\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.joc.3c02485<\/a><\/li>\n<li>Authors: S. Gholami, M. Aarabi, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds (The Cover Feature)<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 25<br \/>\nPages: e202300849<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202300849\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202300849<\/a><\/li>\n<li>Authors: A. Rivero Santamar\u00eda, <strong>M. Piris<\/strong><br \/>\nTitle: Time evolution of natural orbitals in ab initio molecular dynamics<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 160<br \/>\nPages: 071102<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0188491\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0188491<\/a><\/li>\n<li>Authors: <strong>J. A. Rodr\u00edguez-Jim\u00e9nez, A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Small-occupation density functional correlation energy correction to wave function approximations<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 1118-1129<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c01067\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.3c01067<\/a><\/li>\n<li>Authors: <strong>A. Ugartemendia, J. M. Mercero<\/strong>, A. de C\u00f3zar, M. M. Melander, J. Akola, <strong>E. Jimenez-Izal<\/strong><br \/>\nTitle: Deposited PtGe clusters as active and durable catalysts for COoxidation<br \/>\nJournal: ChemCatChem<br \/>\nVolume: 16<br \/>\nPages: e202301137-e202301150<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cctc.202301137\" target=\"_blank\" rel=\"noopener\">10.1002\/cctc.202301137<\/a><\/li>\n<li>Authors: <strong>X. Xu, L. Soriano-Agueda, X. Lopez, E. Ramos-Cordoba, E. Matito<\/strong><br \/>\nTitle: An All-Purpose Measure of Electron Correlation for Multireference Diagnostics<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 20<br \/>\nPages: 721-727<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c01073\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.3c01073<\/a><\/li>\n<li>Authors: V. Postils, Z. Bure\u0161ov\u00e1, <strong>D. Casanova<\/strong>, B. Champagne, F. Bure\u0161, V. Rodriguez, F. Castet<br \/>\nTitle: Second-order nonlinear optical properties of X-shaped pyrazine derivatives<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 26<br \/>\nPages: 1709-1721<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D3CP04516A\" target=\"_blank\" rel=\"noopener\">10.1039\/D3CP04516A<\/a><\/li>\n<li>Authors: <strong>Julen Aduriz-Arrizabalaga, Xabier Lopez, David De Sancho<\/strong><br \/>\nTitle: Atomistic molecular simulations of A\u03b2-Zn conformational ensembles<br \/>\nJournal: Proteins<br \/>\nVolume: 92 (1)<br \/>\nPages: 134-144<br \/>\nYear: 2024<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/prot.26590\" target=\"_blank\" rel=\"noopener\">10.1002\/prot.26590<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: A. Ugartemendia, R. M. Bergua, J. M. Mercero, E. Jimenez-Izal Title: Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications Journal: International Journal of Hydrogen Energy Volume: 89 Pages: 233\u2013253 Year: 2024 DOI: 10.1016\/j.ijhydene.2024.09.279 Authors: M. Piris, X. Lopez, J. M. Ugalde Title: Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical [&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-18314","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\/18314","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=18314"}],"version-history":[{"count":93,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/18314\/revisions"}],"predecessor-version":[{"id":19183,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/18314\/revisions\/19183"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=18314"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=18314"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=18314"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}