{"id":15429,"date":"2022-01-01T10:22:00","date_gmt":"2022-01-01T09:22:00","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=15429"},"modified":"2023-05-24T12:21:12","modified_gmt":"2023-05-24T10:21:12","slug":"2022","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2022\/","title":{"rendered":"2022 (Total=59)"},"content":{"rendered":"<ul>\n<li>\nAuthors: Joanna I. Lachowicz, Giusi Pichiri, Marco Piludu, Sara Fais, Germano Orr\u00f9, Terenzio Congiu, Monica Piras, Gavino Faa, Daniela Fanni, Gabriele Dalla Torre, <strong>Xabier Lopez<\/strong>, Kousik Chandra, Kacper Szczepski, Lukasz Jaremko, Mitra Ghosh, Abdul-Hamid Emwas, Massimo Castagnola, Mariusz Jaremko, Ewald Hannappel and Pierpaolo Coni<br \/>\nTitle: Thymosin \u03b24 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis<br \/>\nJournal: International Journal of Molecular Sciences<br \/>\nVolume: 23<br \/>\nPages: 551<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/ijms23010551\" target=\"_blank\" rel=\"noopener\">10.3390\/ijms23010551<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Javier Echeverria, <strong>Jesus M. Ugalde<\/strong><br \/>\nTitle: <a href=\"https:\/\/www.eusko-ikaskuntza.eus\/eu\/riev\/introduction-artificial-intelligence-its-potential-and-limits\/rart-24787\/\" target=\"_blank\" rel=\"noopener\">INTRODUCTION: ARTIFICIAL INTELLIGENCE ITS POTENTIAL AND LIMITS<\/a><br \/>\nJournal: Revista Internacional de los Estudios Vascos (RIEV)<br \/>\nVolume: 67<br \/>\nPages:  2<br \/>\nYear: 2022<br \/>\nISSN: 0212-7016<br \/>\neISSN: 2952-4180<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Y. Zhou, S. Pan, X. Dong, L. Wang, M. Zhou, <strong>G. Frenking<\/strong><br \/>\nTitle: Generation and Characterization of the Charge Transferred Diradical Complex CaCO2 with an Open-Shell Singlet Ground State<br \/>\nJournal: J. Am. Chem. Soc.<br \/>\nVolume: 144<br \/>\nPages: 8355<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.2c02768\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.2c02768<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: C. Ding, L. Yao, L. Zhao, <strong>G. Frenking<\/strong><br \/>\nTitle: How to capture C 2 O 2 : Structures and bonding of neutral and charged complexes [(NHC)-C2O2 -(NHC)] q (NHC = N-heterocyclic carbene; q = 0, +1, +2)<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 16732<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2CP02598A\" target=\"_blank\" rel=\"noopener\">10.1039\/D2CP02598A<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Zhao, S. Pan, G. Wang, <strong>G. Frenking<\/strong><br \/>\nTitle: The Nature of the Polar Covalent Bond<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 157<br \/>\nPages: 034105<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0097304\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0097304<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: F. M. Bickelhaupt, C. Fonseca Guerra, M. Mitoraj, F. Sagan, A. Michalak, S. Pan, <strong>G. Frenking<\/strong><br \/>\nTitle: Clarifying notes on the bonding analysis adopted by the energy decomposition analysis<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 15726<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2CP02153F\" target=\"_blank\" rel=\"noopener\">10.1039\/D2CP02153F<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Wang, S. Pan, G. Wang, X. Zeng, M. Zhou, <strong>G. Frenking<\/strong><br \/>\nTitle: Triple Bonding Between Beryllium and Nitrogen in HNBeCO<br \/>\nJournal: Chem. Commun.<br \/>\nVolume: 58<br \/>\nPages: 8532<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2CC02969C\" target=\"_blank\" rel=\"noopener\">10.1039\/D2CC02969C<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: J. Xu, S. Pan, S. Yao, <strong>G. Frenking<\/strong>, M. Driess<br \/>\nTitle: The Heaviest Bottleable Metallylone: Synthesis of Monatomic, Zero-Valent Lead Complexes (\u2018Plumbylones\u2019)<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume: 61<br \/>\nPages: e202209442<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202209442\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202209442<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: L. Zhao, S. Pan, <strong>G. Frenking<\/strong><br \/>\nTitle: Energy Decomposition Analysis of the Chemical Bond: Scope and<br \/>\nLimitation<br \/>\nJournal: Comprehensive Computational Chemistry<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/B978-0-12-821978-2.00021-0\" target=\"_blank\" rel=\"noopener\">10.1016\/B978-0-12-821978-2.00021-0<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: S. Gholami, M. Aarabi, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Proton and Lithium Cations Linked to \u03c0-Electron and \u03c3-Electron Systems: Are<br \/>\nSuch Interactions beyond or within the Definition of Hydrogen\/Lithium Bond?<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 23<br \/>\nPages: e202200273<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202200273\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202200273<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: pi-Hole Tetrel Bonds\u2014Lewis Acid Properties of Metallylenes<br \/>\nJournal: Crystals<br \/>\nVolume: 12<br \/>\nPages: 112<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/cryst12010112\" target=\"_blank\" rel=\"noopener\">10.3390\/cryst12010112<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: sigma-Hole Bonds and the VSEPR Model\u2014From the Tetrahedral Structure to the<br \/>\nTrigonal Bipyramid<br \/>\nJournal: Sci<br \/>\nVolume: 4<br \/>\nPages: 17<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/sci4020017\" target=\"_blank\" rel=\"noopener\">10.3390\/sci4020017<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong>, R.D. Parra<br \/>\nTitle: Sandwich, Triple-Decker and Other Sandwich-like Complexes of<br \/>\nCyclopentadienyl Anions with Lithium or Sodium Cations<br \/>\nJournal: Molecules<br \/>\nVolume: 27<br \/>\nPages: 6269<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/molecules27196269\" target=\"_blank\" rel=\"noopener\">10.3390\/molecules27196269<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: R.D. Parra, <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Enhancing Effects of the Cyano Group on the C-X\uf0d7\uf0d7\uf0d7N Hydrogen or Halogen<br \/>\nBond in Complexes of X-Cyanomethanes<br \/>\nwith Trimethyl Amine: CH 3-n (CN) n X\uf0d7\uf0d7\uf0d7NMe 3 , (n = 0\u20133; X = H, Cl, Br, I)<br \/>\nJournal: Int. J. Mol. Sci.<br \/>\nVolume: 23<br \/>\nPages: 11289<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/ijms231911289\" target=\"_blank\" rel=\"noopener\">10.3390\/ijms231911289<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: A. C. Aragones, D. Aravena, <strong>J. M. Ugalde<\/strong>, E. Medina, R. Gutierrez, E. Ruiz, <strong>V. Mujica<\/strong>, I. D\u00edez-P\u00e9rez<br \/>\nTitle: Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect<br \/>\nJournal: Israel Journal of Chemistry<br \/>\nVolume: 62<br \/>\nPages: e202200090<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/ijch.202200090\" target=\"_blank\" rel=\"noopener\">10.1002\/ijch.202200090<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: F. Castet, <strong>C. Tonnel\u00e9<\/strong>, L. Muccioli, and B. Champagne<br \/>\nTitle: Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics<br \/>\nJournal: Accounts of Chemical Research<br \/>\nVolume: 55 (24)<br \/>\nPages: 3716-3726<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.accounts.2c00616\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.accounts.2c00616<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Krishnan, A., <strong>Diaz-Andres, A.<\/strong>, Sudhakaran, K. P., John, A. T., Hariharan, M., <strong>Casanova, D.<\/strong><br \/>\nTitle: Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes<br \/>\nJournal:  J Phys Org Chem<br \/>\nVolume: 36<br \/>\nPages: e4438<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/poc.4438\" target=\"_blank\" rel=\"noopener\">10.1002\/poc.4438<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Garc\u00eda-Rodeja Y., Feixas F., <strong>Matito E.<\/strong>, Sol\u00e0 M.<br \/>\nTitle: Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes.<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 29333-29337<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2CP05221K\" target=\"_blank\" rel=\"noopener\">10.1039\/D2CP05221K<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Hillers-Bendtsen A.E., Kjeldal F.O, Ree N., <strong>Matito E.<\/strong>, Mikkelsen K.V.<br \/>\nTitle: Excited State Dynamics and Conjugation Effects of the Photoisomerization Reactions of Dihydroazulene.<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 28934-28943<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D2CP02706B\" target=\"_blank\" rel=\"noopener\">10.1039\/D2CP02706B<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: F. Matthias Bickelhaupt, Ce\u0301lia Fonseca Guerra, Mariusz Mitoraj, F. Sagan, Artur Michalak, Sudip Pan, <strong>Gernot Frenking<\/strong><br \/>\nTitle: Clarifying notes on the bonding analysis adopted by the energy decomposition analysis<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 15726<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d2cp02153f\" target=\"_blank\" rel=\"noopener\">10.1039\/d2cp02153f<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Lili Zhao, Sudip Pan, <strong>Gernot Frenking<\/strong><br \/>\nTitle: The nature of the polar covalent bond<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 157<br \/>\nPages: 034105<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0097304\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0097304<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Yangyu Zhou, Sudip Pan, Xuelin Dong, Lina Wang, Mingfei Zhou, <strong>Gernot Frenking<\/strong><br \/>\nTitle: Generation and Characterization of the Charge-Transferred Diradical Complex CaCO2 with an Open-Shell Singlet Ground State<br \/>\nJournal: J. Am. Chem. Soc.<br \/>\nVolume: 144<br \/>\nPages: 8355-8361<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.2c02768\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.2c02768<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Chengxiang Ding, Lei Yao, Lili Zhao, <strong>Gernot Frenking<\/strong><br \/>\nTitle: How to capture C2O2: structures and bonding of neutral and charged complexes [(NHC)\u2013C2O2\u2013(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+)<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 16732-16745<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d2cp02598a\" target=\"_blank\" rel=\"noopener\">10.1039\/d2cp02598a<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Uxua Huizi-Rayo, Xuban Gastearena, Ana M. Ortu\u00f1o, Juan M. Cuerva, Antonio Rodr\u00edguez-Di\u00e9guez, Jose Angel Garc\u00eda, <strong>Jesus M. Ugalde<\/strong>, Jose Manuel Seco, Eider San Sebastian, Javier Cepeda<br \/>\nTitle: Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal\u2013Organic Frameworks<br \/>\nJournal: Nanomaterials<br \/>\nVolume: 12<br \/>\nPages: 3999<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/nano12223999\" target=\"_blank\" rel=\"noopener\">10.3390\/nano12223999<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Stefano Scoditti<\/strong>, Eslam Dabbish, German E. Pieslinger, <strong>Elixabete Rezabal<\/strong>, <strong>Xabier Lopez<\/strong>,  Emilia Sicilia, <strong>Luca Salassa<\/strong><br \/>\nTitle: Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 5323-5329<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d1cp05507k\" target=\"_blank\" rel=\"noopener\">10.1039\/d1cp05507k<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Iker Ortiz de Luzuriaga<\/strong>, Sawssen Elleuchi,  Khaled Jarraya, Emilio Artacho, <strong>Xabier Lopez<\/strong>, Adria Gil<br \/>\nTitle: Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 11510-11519<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d2cp00214k\" target=\"_blank\" rel=\"noopener\">10.1039\/d2cp00214k<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Iker Ortiz de Luzuriaga<\/strong>, Angel S\u00e1nchez-Gonz\u00e1lez, Wojciech Synoradzki, <strong>Xabier Lopez<\/strong>, Adria Gil<br \/>\nTitle:Unravelling the binding affinity and selectivity of molybdenum(II) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 24<br \/>\nPages: 25918-25929<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d2cp02241a\" target=\"_blank\" rel=\"noopener\">10.1039\/d2cp02241a<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Jose Lanuza, Veronica Postils, Xabier Lopez<\/strong><br \/>\nTitle: Can aluminum, a non-redox metal, alter the thermodynamics of key<br \/>\nbiological redox processes? The DPPH-QH2 radical scavenging reaction as a<br \/>\ntest case<br \/>\nJournal: Free Radical Biology and Medicine<br \/>\nVolume: 179<br \/>\nPages: 200-107<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.freeradbiomed.2021.12.308\" target=\"_blank\" rel=\"noopener\">10.1016\/j.freeradbiomed.2021.12.308<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>David De Sancho<\/strong><br \/>\nTitle: Phase separation in amino acid mixtures is governed by composition<br \/>\nJournal: Biophysical Journal<br \/>\nVolume: 121<br \/>\nPages: 4119-4127<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.bpj.2022.09.031\" target=\"_blank\" rel=\"noopener\">10.1016\/j.bpj.2022.09.031<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>X. Telleria-Allika<\/strong>, M. Escobar Azor, G. Fran\u00e7ois, G. L. Bendazzoli, <strong>J. M. Matxain<\/strong>, <strong>X. Lopez<\/strong>, S. Evangelisti, J. A. Berger<br \/>\nTitle: The Wigner localization of interacting electrons in a one-dimensional harmonic potential<br \/>\nJournal: Journal of Chemical Physics<br \/>\nVolume: 157<br \/>\nPages: 174107<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0112413\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0112413<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: N. Almenara, M. J. Garralda, <strong>X. Lopez<\/strong>, <strong>J. M. Matxain<\/strong>, Z. Freixa, M. A. Huertos<br \/>\nTitle: Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes<br \/>\nJournal: Angewandte Chemie International Edition<br \/>\nVolume: 61<br \/>\nPages: e202204558<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202204558\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202204558<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>C. Tonnel\u00e9, D. Casanova <\/strong><br \/>\nTitle: Rationalization and tuning of doublet emission in organic radicals<br \/>\nJournal: Journal of Materials Chemistry C<br \/>\nVolume: 10<br \/>\nPages: 13826-13833<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d2tc01632j\" target=\"_blank\" rel=\"noopener\">10.1039\/d2tc01632j<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>C. Tonnel\u00e9<\/strong>, M. Catherin, M. Girogi, G. Canard, <strong>D. Casanova<\/strong>, F. Castet, E. Zabarova, F. Fages<br \/>\nTitle: Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore<br \/>\nJournal: Dyes and Pigments<br \/>\nVolume: 207<br \/>\nPages: 110677<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.dyepig.2022.110677\" target=\"_blank\" rel=\"noopener\">10.1016\/j.dyepig.2022.110677<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>I. Casademont-Reig, L. Soriano-Agueda, E. Ramos-Cordoba<\/strong>, M. Torrent-Sucarrat, <strong>E. Matito<\/strong><br \/>\nTitle: Reply to the Correspondence on \u201cHow Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring\u201d<br \/>\nJournal: Angew. Chem. Int. Ed.<br \/>\nVolume: 61<br \/>\nPages: e202206836<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202206836\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202206836<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence<br \/>\nJournal: ChemPhotoChem<br \/>\nVolume: 6<br \/>\nPages: e202200066<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cptc.202200066\" target=\"_blank\" rel=\"noopener\">10.1002\/cptc.202200066<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Andoni Ugartemendia<\/strong>, Aran Garcia-Lekue, <strong>Elisa Jimenez-Izal<\/strong><br \/>\nTitle: Tailoring magnetism in silicon-doped zigzag graphene edges<br \/>\nJournal: Scientific Reports<br \/>\nVolume: 12<br \/>\nPages: 13032-13038<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1038\/s41598-022-16902-z\" target=\"_blank\" rel=\"noopener\">10.1038\/s41598-022-16902-z<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Xabier Telleria, Jose M. Mercero, Xabier Lopez, Jon M. Matxain<\/strong><br \/>\nTitle: Building machine learning assisted phase diagrams: Three chemically relevant examples<br \/>\nJournal: AIP Advances<br \/>\nVolume: 12<br \/>\nPages: 075206<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0088784\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0088784<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.P. Sitkiewicz<\/strong>,  R. Zale\u015bny, <strong>E. Ramos-Cordoba<\/strong>, J.M. Luis, <strong>E. Matito<\/strong><br \/>\nTitle: How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?<br \/>\nJournal: J. Phys. Chem. Lett.<br \/>\nVolume: 13<br \/>\nPages: 5963\u20135968<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c01278\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.2c01278<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: B. Wang, W. Chu, Y. Wu, <strong>D. Casanova<\/strong>, W. A. Saidi, and O. V. Prezhdo<br \/>\nTitle: Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale<br \/>\nJournal: The Journal of Physical Chemistry Letters<br \/>\nVolume: 13<br \/>\nPages: 5946-5952<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c01452\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.2c01452<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: P. Andrade, <strong>J. M. Matxain<\/strong>, A. Correa<br \/>\nTitle: Ru-CatalyzedCH Hydroxylationof Tyrosine-ContainingDi-andTripeptidestowardtheAssemblyof L-DOPA Derivatives<br \/>\nJournal: Adv. Synth. Catal.<br \/>\nVolume: 364<br \/>\nPages:2072-2079<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/adsc.202200234\" target=\"_blank\" rel=\"noopener\">10.1002\/adsc.202200234<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Karina G. Madrigal-Carrillo, Juan I. Rodr\u00edguez, Martha L. Hern\u00e1ndez-Pichardo, <strong>Elisa Jimenez-Izal<\/strong><br \/>\nTitle: Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study<br \/>\nJournal: Appl. Surf. Sci.<br \/>\nVolume: 599<br \/>\nPages: 154052-154058<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.apsusc.2022.154052\" target=\"_blank\" rel=\"noopener\">10.1016\/j.apsusc.2022.154052<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>I. Mitxelena, M. Piris<\/strong><br \/>\nTitle: Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 156<br \/>\nPages: 214102<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0092611\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0092611<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>Nadal-Via M., Rodr\u00edguez-Mayorga M., Ramos-Cordoba E., Matito E.<\/strong><br \/>\nTitle: Natural range separation of the Coulomb hole<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 156<br \/>\nPages: 184106<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0085284\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0085284<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Clarice D. Aiello, &#8230;, <strong>V. Mujica<\/strong>, &#8230;, <strong>J.M. Ugalde<\/strong>, &#8230;,and Qing Hua Wang<br \/>\nTitle: A Chirality-Based Quantum Leap<br \/>\nJournal: ACS Nano<br \/>\nYear: 2022<br \/>\nVolume: 16<br \/>\nPages: 4989-5035<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.1c01347\" target=\"_blank\" rel=\"noopener\">10.1021\/acsnano.1c01347<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>A. Ugartemendia, J. M. Mercero<\/strong>, A. de C\u00f3zar, E. Jimenez-Izal<br \/>\nTitle: Does the composition in PtGe clusters play any role in fighting CO poisoning?<br \/>\nJournal: J. Chem. Phys.<br \/>\nYear: 2022<br \/>\nVolume: 156<br \/>\nPages: 174301<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0089179\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0089179<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: A. Urriolabeitia, <strong>D. De Sancho, X. L\u00f3pez<\/strong><br \/>\nTitle: Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters<br \/>\nJournal: J. Phys. Chem. B<br \/>\nVolume: 126<br \/>\nPages: 2959 &#8211; 2967<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcb.1c09911\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcb.1c09911<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: C. Climent, <strong>D. Casanova<\/strong>, J. Feist, F. J. Garcia-Vidal<br \/>\nTitle: Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics<br \/>\nJournal: Cell Reports Physical Science<br \/>\nVolume: 3<br \/>\nPages: 100841<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1016\/j.xcrp.2022.100841\" target=\"_blank\" rel=\"noopener\">10.1016\/j.xcrp.2022.100841<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: A. Rogolino, N. Claes, J. Cizaurre, A. Marauri, A. Jumbo-Nogales, Z. Lawera, J. Kruse, <strong>M. Sanrom\u00e1n-Iglesias, I. Zarketa, U. Calvo, E. Jimenez-Izal<\/strong>, Y. P. Rakovich, S. Bals, <strong>J. M. Matxain, M. Grzelczak<\/strong><br \/>\nTitle: Metal\u2013Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis<br \/>\nJournal: Journal of Physical Chemistry Letters<br \/>\nVolume: 13<br \/>\nPages: 2264-2272<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.1c04242\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpclett.1c04242<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>M. Irigoyen, J. M. Matxain, F. Ruiperez<\/strong><br \/>\nTitle: Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies<br \/>\nJournal: Frontiers in Materials<br \/>\nVolume: 9<br \/>\nPages: 859482<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3389\/fmats.2022.859482\" target=\"_blank\" rel=\"noopener\">10.3389\/fmats.2022.859482<\/a><\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: Choluj M, Alam M.M., Beerepoot M.T.P., <strong>Sitkiewicz S., Matito E.<\/strong>, Ruud K., Zalesny R.<br \/>\nTitle: Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations.<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 18<br \/>\nPages: 1046-1060<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.1c01056\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.1c01056<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: T. Wang, A. Berdonces-Layunta, N. Friedrich, M. Vilas-Varela, J. P. Calupitan, J. I. Ignacio Pascual, D. Pe\u00f1a, <strong>D. Casanova<\/strong>, M. Corso, D. G. de Oteyza<br \/>\nTitle: Aza-triangulene: on-surface synthesis and electronic and magnetic properties<br \/>\nJournal: Journal of the American Chemical Society<br \/>\nVolume: 144<br \/>\nPages: 4522\u20134529<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.1c12618\" target=\"_blank\" rel=\"noopener\">10.1021\/jacs.1c12618<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: I. Garc\u00eda-Moreno, <strong>V. Postils<\/strong>, E. Rebollar, M. J. Ortiz, A. R. Agarrabeitia, <strong>D. Casanova<\/strong><br \/>\nTitle: Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach<br \/>\nJournal: Physical Chemistry Chemical Physics<br \/>\nVolume: 24<br \/>\nPages: 5929-5938<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D1CP05730H\" target=\"_blank\" rel=\"noopener\">10.1039\/D1CP05730H<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>J. M. Mercero, E. Rezabal, J. M. Ugalde<\/strong>, T. Weiske, J. Li<br \/>\nTitle: Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2<br \/>\nJournal: ChemPhysChem<br \/>\nVolume: 23<br \/>\nPages: e202100773<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.202100773\" target=\"_blank\" rel=\"noopener\">10.1002\/cphc.202100773<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: C. A. Gould, K. R. McClain, <strong>D. Reta<\/strong>, J. G. C. Kragskow, D. A. Marchiori, E. Lachman, E-S. Choi, J. G. Analytis, R. D. Britt, N. F. Chilton, B. G. Harvey, J. R. Long<br \/>\nTitle: Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding<br \/>\nJournal: Science<br \/>\nVolume: 375<br \/>\nPages: 198-202<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1126\/science.abl5470\" target=\"_blank\" rel=\"noopener\">10.1126\/science.abl5470<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>A. Carreras, D. Casanova<\/strong><br \/>\nTitle: Simple evaluation of dynamic disorder effects on exciton transport<br \/>\nJournal: The Journal of Chemical Physics<br \/>\nVolume: 156<br \/>\nPages: 044112<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0078406\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0078406<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: Y. Dai, <strong>M. Zubiria-Ulacia<\/strong>, <strong>D. Casanova<\/strong>, F. Negri<br \/>\nTitle: Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation<br \/>\nJournal: Computation<br \/>\nVolume: 10<br \/>\nPages: 18<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.3390\/computation10020018\" target=\"_blank\" rel=\"noopener\">10.3390\/computation10020018<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: M. Lv, X. Lu, Y. Jiang, <strong>M. E. Sandoval-Salinas<\/strong>, <strong>D. Casanova<\/strong>, H. Sun, Z. Sun, J. Xu, Y. Yang, J. Chen<br \/>\nTitle: Near-Unity Triplet Generation Promoted via Spiro-Conjugation<br \/>\nJournal: Angewandte Chemie International Edition<br \/>\nVolume: 61<br \/>\nPages: e202113190<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/anie.202113190\" target=\"_blank\" rel=\"noopener\">10.1002\/anie.202113190<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, <strong>C. Tonnel\u00e9<\/strong>, L. Muccioli, F. Castet, S. Swaraj, B. H. Lessard<br \/>\nTitle: Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors<br \/>\nJournal: Journal of Materials Chemistry C<br \/>\nVolume: 10<br \/>\nPages: 485-495<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d1tc05238a\" target=\"_blank\" rel=\"noopener\">10.1039\/d1tc05238a<\/a><\/li>\n<\/ul>\n<ul>\n<li>Authors: <strong>D. Casanova<\/strong><br \/>\nTitle: Restricted active space configuration interaction methods for strong correlation: Recent developments<br \/>\nJournal: WIREs Computational Molecular Science<br \/>\nVolume: 12<br \/>\nPages: e1561<br \/>\nYear: 2022<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/wcms.1561\" target=\"_blank\" rel=\"noopener\">10.1002\/wcms.1561<\/a><\/li>\n<\/ul>\n<p><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><strong><strong><\/strong><\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Joanna I. Lachowicz, Giusi Pichiri, Marco Piludu, Sara Fais, Germano Orr\u00f9, Terenzio Congiu, Monica Piras, Gavino Faa, Daniela Fanni, Gabriele Dalla Torre, Xabier Lopez, Kousik Chandra, Kacper Szczepski, Lukasz Jaremko, Mitra Ghosh, Abdul-Hamid Emwas, Massimo Castagnola, Mariusz Jaremko, Ewald Hannappel and Pierpaolo Coni Title: Thymosin \u03b24 Is an Endogenous Iron Chelator and Molecular Switcher [&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-15429","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\/15429","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=15429"}],"version-history":[{"count":117,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/15429\/revisions"}],"predecessor-version":[{"id":17297,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/15429\/revisions\/17297"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=15429"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=15429"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=15429"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}