{"id":5282,"date":"2023-01-18T13:30:57","date_gmt":"2023-01-18T04:30:57","guid":{"rendered":"http:\/\/www-dsc.naist.jp\/dsc_naist\/?p=5282"},"modified":"2024-04-15T14:44:11","modified_gmt":"2024-04-15T05:44:11","slug":"data-science-special-lecture-7-2022","status":"publish","type":"post","link":"http:\/\/www-dsc.naist.jp\/dsc_naist\/en\/data-science-special-lecture-7-2022\/","title":{"rendered":"Data Science Special Lecture-7\uff082022\uff09"},"content":{"rendered":"<p>Date &amp; Time: Wednesday 18 January 13:30-15:00<br \/>\nPlace: Rethink Materials Science Seminar Hall and online(webex)<br \/>\nLanguage: English<\/p>\n<p>Lecturer: Assoc. Prof. Masato KOBAYASHI (Faculty of Science, Department of Chemistry, Hokkaido University)<\/p>\n<p>Title: Large-scale quantum chemical calculation and analysis of quantum chemical calculation results by data science and its application to catalysts<\/p>\n<p>Abstract:<br \/>\nRecent advances in computers and programs have extended the applicability of quantum chemical calculations to large-scale systems, as well as to simulation of long-time dynamics and exploration of vast conformational spaces. Against this background, analysis and prediction by combining quantum chemical calculations with data science techniques have attracted significant attention.<br \/>\nIn this lecture, I will first discuss methods for extracting local information from large-scale quantum chemical calculations and their applications. Next, recent attempts to evaluate the activity of catalysts using quantum chemical calculation results and data science methods will be presented.<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Date &amp; Time: Wednesday 18 January 13:30-15:00 Place: Rethink Materials Science Seminar Hall and online(webex) Language: English Lecturer: Assoc. Prof. Masato KOBAYASHI (Faculty of Science, Department of Chemistry, Hokkaido University) Title: Large-scale quantum chemical calculation and analysis of quantum chemical calculation results by data science and its application to catalysts Abstract: Recent advances in computers [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_locale":"en_US","_original_post":"http:\/\/www-dsc.naist.jp\/dsc_naist\/?p=5277","_links_to":"","_links_to_target":""},"categories":[3],"tags":[],"event_taxonomy":[14,23],"acf":[],"_links":{"self":[{"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/posts\/5282"}],"collection":[{"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/comments?post=5282"}],"version-history":[{"count":1,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/posts\/5282\/revisions"}],"predecessor-version":[{"id":5283,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/posts\/5282\/revisions\/5283"}],"wp:attachment":[{"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/media?parent=5282"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/categories?post=5282"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/tags?post=5282"},{"taxonomy":"event_taxonomy","embeddable":true,"href":"http:\/\/www-dsc.naist.jp\/dsc_naist\/wp-json\/wp\/v2\/event_taxonomy?post=5282"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}