{"id":20624,"date":"2025-12-30T11:58:24","date_gmt":"2025-12-30T10:58:24","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=20624"},"modified":"2026-02-18T17:53:03","modified_gmt":"2026-02-18T16:53:03","slug":"2026","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/2026\/","title":{"rendered":"2026 (6)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong>J. F. H. Lew-Yee, I. Mitxelena<\/strong>, J. M. del Campo, <strong>M. Piris<\/strong><br \/>\nTitle: DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals<br \/>\nJournal: J. Chem. Phys.<br \/>\nVolume: 164<br \/>\nPages: 072501<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1063\/5.0316927\" target=\"_blank\" rel=\"noopener\">10.1063\/5.0316927<\/a>\n<\/li>\n<li>\nAuthors: <strong>A. Rodr\u00edguez-Jim\u00e9nez<\/strong>, J.P. Calupitan, <strong>D. Casanova<\/strong><br \/>\nTitle: Electronic structure origins of radical character in triangular fused acenes: sextet stabilization vs. antiaromaticity release<br \/>\nJournal: Org. Chem. Front.<br \/>\nVolume: 13<br \/>\nPages: 794-802<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D5QO01343G\" target=\"_blank\" rel=\"noopener\">10.1039\/D5QO01343G<\/a>\n<\/li>\n<li>\nAuthors: <strong>A. Carreras<\/strong>, R. Or\u00fas, <strong>D. Casanova<\/strong><br \/>\nTitle: Limitations of quantum hardware for molecular energy estimation using VQE<br \/>\nJournal: Phys. Chem. Chem. Phys.<br \/>\nVolume: 28<br \/>\nPages: 2834-2846<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/D5CP03907J\" target=\"_blank\" rel=\"noopener\">10.1039\/D5CP03907J<\/a>\n<\/li>\n<li>\nAuthors: <strong>A. Omist, D. Casanova<\/strong><br \/>\nTitle: Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling<br \/>\nJournal: J. Chem. Theory Comput.<br \/>\nVolume: 22<br \/>\nPages:  963-971<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.5c01904\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jctc.5c01904<\/a>\n<\/li>\n<li>\nAuthor: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Are there specific sub-classes of halogen bonds? A statistical analysis of the interactions in crystal structures<br \/>\nJournal: CrystEngComm.<br \/>\nVolume: 28<br \/>\nPages: 649-662<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1039\/d5ce00826c\" target=\"_blank\" rel=\"noopener\">10.1039\/d5ce00826c<\/a>\n<\/li>\n<li>\nAuthors: A. Manjanath, <strong>D. Casanova<\/strong>, R. Sahara, C-P. Hsu<br \/>\nTitle: Localized Molecular Orbitals for Single Excitation Theories<br \/>\nJournal: J. Comput. Chem.<br \/>\nVolume: 47<br \/>\nPages: e70293<br \/>\nYear: 2026<br \/>\nDOI: <a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.70293\" target=\"_blank\" rel=\"noopener\">10.1002\/jcc.70293<\/a>\n<\/ul>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Authors: J. F. H. Lew-Yee, I. Mitxelena, J. M. del Campo, M. Piris Title: DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals Journal: J. Chem. Phys. Volume: 164 Pages: 072501 Year: 2026 DOI: 10.1063\/5.0316927 Authors: A. Rodr\u00edguez-Jim\u00e9nez, J.P. Calupitan, D. Casanova Title: Electronic structure origins of radical character in triangular fused [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[68,166],"tags":[],"class_list":["post-20624","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\/20624","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=20624"}],"version-history":[{"count":15,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/20624\/revisions"}],"predecessor-version":[{"id":21037,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/20624\/revisions\/21037"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=20624"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=20624"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=20624"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}