{"id":113,"date":"2018-08-29T09:03:57","date_gmt":"2018-08-29T12:03:57","guid":{"rendered":"https:\/\/www.ufrgs.br\/lvpp\/?p=113"},"modified":"2020-07-08T09:23:46","modified_gmt":"2020-07-08T12:23:46","slug":"sigma%e2%80%90profile-database","status":"publish","type":"post","link":"https:\/\/www.ufrgs.br\/lvpp\/sigma%e2%80%90profile-database\/","title":{"rendered":"An open and extensible sigma\u2010profile database for COSMO\u2010based models"},"content":{"rendered":"<p>COSMO\u2010based activity coefficient models have become an interesting alternative to the prediction of the behavior of substances in mixture. These models depend on the pure substance information known as sigma\u2010profile. The present work aims to create and freely distribute a sigma\u2010profile database for a wide range of molecules using the GAMESS software. Check the <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/aic.16194\">AIChe article<\/a> on this subject.<\/p>\n<p>The database currently contains GAMESS and MOPAC computed sigma-profiles, <a href=\"https:\/\/github.com\/lvpp\/sigma\">check it out on github<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>COSMO\u2010based activity coefficient models have become an interesting alternative to the prediction of the behavior of substances in mixture. These models depend on the pure substance information known as sigma\u2010profile. The present work aims to create and freely distribute a&#8230;<br \/><a class=\"read-more-button\" href=\"https:\/\/www.ufrgs.br\/lvpp\/sigma%e2%80%90profile-database\/\">Read more<\/a><\/p>\n","protected":false},"author":2,"featured_media":114,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/113"}],"collection":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/comments?post=113"}],"version-history":[{"count":1,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/113\/revisions"}],"predecessor-version":[{"id":115,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/113\/revisions\/115"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media\/114"}],"wp:attachment":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media?parent=113"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/categories?post=113"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/tags?post=113"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}