{"id":1046,"date":"2022-12-20T09:58:16","date_gmt":"2022-12-20T08:58:16","guid":{"rendered":"https:\/\/compbat.eu\/?p=1046"},"modified":"2022-12-20T12:17:16","modified_gmt":"2022-12-20T11:17:16","slug":"the-theoretical-chemistry-research-group-at-ttk","status":"publish","type":"post","link":"https:\/\/compbat.eu\/2022\/12\/20\/the-theoretical-chemistry-research-group-at-ttk\/","title":{"rendered":"The Theoretical Chemistry Research Group at TTK"},"content":{"rendered":"<p><iframe loading=\"lazy\" title=\"YouTube video player\" src=\"https:\/\/www.youtube.com\/embed\/MA2srAE7ypY\" width=\"560\" height=\"315\" frameborder=\"0\" allowfullscreen=\"allowfullscreen\"><span data-mce-type=\"bookmark\" style=\"display: inline-block; width: 0px; overflow: hidden; line-height: 0;\" class=\"mce_SELRES_start\">\ufeff<\/span><\/iframe><\/p>\n<p style=\"text-align: left;\">The Theoretical Chemistry Research Group at TTK\u00a0 participated\u00a0to an initiative about introducing their research activities, to\u00a0secondary school students interested in chemistry. The video is in\u00a0Hungarian with English subtitles and our project is shown between\u00a0minutes 1:05 and 3:35&#8243;, here the English text of what our colleagues\u00a0saying about the project:<\/p>\n<p style=\"text-align: left;\">Our EU CompBat project has reached its final stage and our newest results will be presented next\u00a0week in Uppsala. Flora will tell you more about this.<br \/>\nAn international team involving six different research groups is engaged in the development of new\u00a0batteries. One of the key aspects of this project is the discovery of simple organic or inorganic\u00a0molecules that have advantageous electrochemical properties. One of the most important properties\u00a0here is the redox potential, which describes how favorable it is for the molecule to gain or lose an<br \/>\nelectron.<\/p>\n<blockquote>\n<p style=\"text-align: left;\">\n<strong>&gt;&gt; FLORA<\/strong>: We wish to develop new water-based redox flow batteries and the task of our group is to\u00a0design a computational screening protocol. We have created a molecular database of more than\u00a08000 molecules via quantum chemical calculations. It contains information about the willingness of\u00a0these molecules to gain an electron. The database was used to train five different deep learning\u00a0models. These models take the structures of the molecules and their redox potentials and they infer\u00a0the relationship between the two properties. With the learned correlation, the models now can be\u00a0used to predict the redox potentials for molecules not included in our database.<br \/>\n<strong>&gt;&gt; P. IMRE:<\/strong> If we had to perform 1000 experiments to find a solution, the computations can identify\u00a0not only those 900 experiments that are not useful to be performed, but also those ten that will\u00a0likely lead to success.<br \/>\n<strong>&gt;&gt; B. IMRE:<\/strong> You assumed that these reactions take place in aqueous solutions. However, if I\u00a0introduce an arbitrary molecule to the model, it may not be water soluble.<br \/>\n<strong>&gt;&gt; FLORA:<\/strong> The water solubility of the compounds can be estimated via computations, but we will not\u00a0be able to get accurate values. Here, the goal was simply to include as many molecules as possible\u00a0for the machine learning algorithms.<br \/>\n<strong>&gt;&gt; GERGO:<\/strong> But we can expect from an organic chemist to tell us whether the molecule is water\u00a0soluble or not, can\u2019t we?<\/p>\n<\/blockquote>\n","protected":false},"excerpt":{"rendered":"<p>\ufeff The Theoretical Chemistry Research Group at TTK\u00a0 participated\u00a0to an initiative about introducing their research activities, to\u00a0secondary school students interested in chemistry. The video is in\u00a0Hungarian with English subtitles and our project is shown between\u00a0minutes 1:05 and 3:35&#8243;, here the English text of what our colleagues\u00a0saying about the project: Our EU CompBat project has reached [&hellip;]<\/p>\n","protected":false},"author":6,"featured_media":971,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_et_pb_use_builder":"","_et_pb_old_content":"","_et_gb_content_width":"","footnotes":""},"categories":[12],"tags":[],"_links":{"self":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/1046"}],"collection":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/users\/6"}],"replies":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/comments?post=1046"}],"version-history":[{"count":7,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/1046\/revisions"}],"predecessor-version":[{"id":1053,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/posts\/1046\/revisions\/1053"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media\/971"}],"wp:attachment":[{"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/media?parent=1046"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/categories?post=1046"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/compbat.eu\/wp-json\/wp\/v2\/tags?post=1046"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}