{"id":842,"date":"2017-06-02T17:47:59","date_gmt":"2017-06-02T17:47:59","guid":{"rendered":"http:\/\/sites.nd.edu\/parkhillgroup\/?p=842"},"modified":"2017-06-05T15:04:37","modified_gmt":"2017-06-05T15:04:37","slug":"new-paper-3","status":"publish","type":"post","link":"https:\/\/sites.nd.edu\/parkhillgroup\/2017\/06\/02\/new-paper-3\/","title":{"rendered":"New Paper."},"content":{"rendered":"<p>Bond Energies from a Bonds-in-Molecules Neural Network will appear in JPCL<br \/>\n<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.7b01072\">http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.7b01072<\/a><\/p>\n<p>Now that IR spectra from Molecular dynamics is working, TensorMol is just about ready for a 0.1 Release! Below is a IR spectrum of water trimer made from realtime dynamics in TensorMol, compared with RI-MP2 stick spectrum.<br \/>\n<a href=\"http:\/\/sites.nd.edu\/parkhillgroup\/files\/2017\/06\/waterIR.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-843\" src=\"http:\/\/sites.nd.edu\/parkhillgroup\/files\/2017\/06\/waterIR.png\" alt=\"\" width=\"622\" height=\"410\" srcset=\"https:\/\/sites.nd.edu\/parkhillgroup\/files\/2017\/06\/waterIR.png 622w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2017\/06\/waterIR-300x198.png 300w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2017\/06\/waterIR-455x300.png 455w\" sizes=\"auto, (max-width: 622px) 100vw, 622px\" \/><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Bond Energies from a Bonds-in-Molecules Neural Network will appear in JPCL http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.7b01072 Now that IR spectra from Molecular dynamics is working, TensorMol is just about ready for a 0.1 Release! Below is a IR spectrum of water trimer made from &hellip; <a href=\"https:\/\/sites.nd.edu\/parkhillgroup\/2017\/06\/02\/new-paper-3\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1293,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-842","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/842","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/users\/1293"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/comments?post=842"}],"version-history":[{"count":2,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/842\/revisions"}],"predecessor-version":[{"id":846,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/842\/revisions\/846"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/media?parent=842"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/categories?post=842"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/tags?post=842"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}