{"id":532,"date":"2025-05-12T09:50:39","date_gmt":"2025-05-12T07:50:39","guid":{"rendered":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/?p=532"},"modified":"2025-05-12T09:50:39","modified_gmt":"2025-05-12T07:50:39","slug":"dftb-for-organic-molecules-at-the-pt-water-interface","status":"publish","type":"post","link":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/2025\/05\/dftb-for-organic-molecules-at-the-pt-water-interface\/","title":{"rendered":"DFTB for organic molecules at the Pt\/water interface"},"content":{"rendered":"<p>After a very long time of hard choices, trials, fitting and fiddling, I am very happy to announce that our work on the parametrization of DFTB for the reactivity of organic molecules at the Pt\/water interface is finally published in <a href=\"http:\/\/doi.org\/10.1021\/acs.jctc.5c00379\">JCTC<\/a>. Congratulations to Qing who did most of the work!<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-large wp-image-533\" src=\"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-content\/uploads\/2025\/05\/paste-1-1024x495.png\" alt=\"Graphical Abstract\" width=\"678\" height=\"328\" srcset=\"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-content\/uploads\/2025\/05\/paste-1-1024x495.png 1024w, https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-content\/uploads\/2025\/05\/paste-1-300x145.png 300w, https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-content\/uploads\/2025\/05\/paste-1-768x371.png 768w, https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-content\/uploads\/2025\/05\/paste-1.png 1224w\" sizes=\"auto, (max-width: 678px) 100vw, 678px\" \/><\/p>","protected":false},"excerpt":{"rendered":"<p>After a very long time of hard choices, trials, fitting and fiddling, I am very happy to announce that our work on the parametrization of DFTB for the reactivity of organic molecules at the Pt\/water interface is finally published in JCTC. Congratulations to Qing who did most of the work! &nbsp;<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_lmt_disableupdate":"","_lmt_disable":"","footnotes":""},"categories":[4],"tags":[],"class_list":["post-532","post","type-post","status-publish","format-standard","hentry","category-publications"],"modified_by":"Stephan Steinmann","_links":{"self":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/532","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/comments?post=532"}],"version-history":[{"count":1,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/532\/revisions"}],"predecessor-version":[{"id":534,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/532\/revisions\/534"}],"wp:attachment":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/media?parent=532"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/categories?post=532"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/tags?post=532"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}