{"id":1631,"date":"2025-10-09T11:29:14","date_gmt":"2025-10-09T14:29:14","guid":{"rendered":"https:\/\/cormanich.iqm.unicamp.br\/?p=1631"},"modified":"2025-10-09T11:51:37","modified_gmt":"2025-10-09T14:51:37","slug":"new-paper-in-pccp-3","status":"publish","type":"post","link":"https:\/\/cormanich.iqm.unicamp.br\/?p=1631","title":{"rendered":"New paper in PCCP"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">Our new article, \u201cPerformance of Semiempirical DFT Methods for the Supramolecular Assembly of Janus-Face Cyclohexanes,\u201d is out in Physical Chemistry Chemical Physics. We benchmark GFN-xTB against high-level DFT\/ab initio for conformational equilibria and supramolecular stacking, and show that DFT single-point corrections on GFN-optimized geometries reach near-DFT-D3 accuracy at much lower cost. This enables faster, reliable screening of weak interactions and assembly motifs.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">The work was carried out with Michael B\u00fchl and David O\u2019Hagan. Bruno led the project during his research stay abroad and did an excellent job.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Check it at PCCP: <a href=\"https:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2025\/CP\/D5CP02879E\">https:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2025\/CP\/D5CP02879E<\/a><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Our new article, \u201cPerformance of Semiempirical DFT Methods for the Supramolecular Assembly of Janus-Face Cyclohexanes,\u201d is out in Physical Chemistry Chemical Physics. We benchmark GFN-xTB against high-level DFT\/ab initio for conformational equilibria and supramolecular stacking, and show that DFT single-point corrections on GFN-optimized geometries reach near-DFT-D3 accuracy at much lower cost. This enables faster, reliable&#8230;<\/p>\n","protected":false},"author":1,"featured_media":1632,"comment_status":"closed","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[],"class_list":["post-1631","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-post"],"_links":{"self":[{"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/posts\/1631","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1631"}],"version-history":[{"count":2,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/posts\/1631\/revisions"}],"predecessor-version":[{"id":1636,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/posts\/1631\/revisions\/1636"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=\/wp\/v2\/media\/1632"}],"wp:attachment":[{"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1631"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1631"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/cormanich.iqm.unicamp.br\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1631"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}