To understand the solvation structure-conductivity relationship of a concentrated-salt system, and analyze the electronic structure of the solvation complex in the sense of binding strengthen between cation and coordinated solvent\/anion. We propose this workflow, which essentially is an artificial solvation structure that includes numerous possibilities of a solvent-salt system and all possible combinations. This binding strength will work as a descriptor for the solvation structure. This workflow combines four different WaNos to generate a set of molecular configurations. The simulation is performed within the DFT approach, and the structure generation is fully automatized and supports any molecule type.<\/p>\n\n\n\n
Find more details here<\/a>.<\/p>\n\n\n\n You can find more use cases here<\/a>. <\/p>\n","protected":false},"excerpt":{"rendered":" To understand the solvation structure-conductivity relationship of a concentrated-salt system, and analyze the electronic structure of the solvation complex in the sense of binding strengthen between cation and coordinated solvent\/anion. We propose this workflow, which essentially is an artificial solvation Read More …<\/a><\/span><\/p>\n","protected":false},"author":2,"featured_media":238,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-316","page","type-page","status-publish","has-post-thumbnail","hentry"],"_links":{"self":[{"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/pages\/316","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.simstack.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=316"}],"version-history":[{"count":2,"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/pages\/316\/revisions"}],"predecessor-version":[{"id":325,"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/pages\/316\/revisions\/325"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.simstack.de\/index.php?rest_route=\/wp\/v2\/media\/238"}],"wp:attachment":[{"href":"https:\/\/www.simstack.de\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=316"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}