{"created":"2021-03-01T06:39:25.500842+00:00","id":31041,"links":{},"metadata":{"_buckets":{"deposit":"87baebaf-880e-473c-9e9f-277fedfc45f3"},"_deposit":{"id":"31041","owners":[],"pid":{"revision_id":0,"type":"depid","value":"31041"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00031041","sets":["320:321:322"]},"author_link":["102663","102664"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-07-21","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"3","bibliographicPageStart":"034502","bibliographicVolumeNumber":"153","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The effects of the electronic polarization of solvent on the nonequilibrium free-energy profiles of charge-transfer reactions were studied using integral equation theory. Employing the solvent-polarizable three-dimensional reference interaction-site model theory, recently proposed by us, we first present a theoretical formalism that gives the free-energy profile in polarizable solvents. We then perform numerical calculations on three model systems. We demonstrate that electronic polarization of the solvent alters the solvent reorganization energy in two different ways. The first is the reorganization of the equilibrium solvation structure through the modification of the solute–solvent interaction, and the second is the stabilization of the nonequilibrium solvent fluctuation through the electronic polarization. The former increases, whereas the latter decreases the reorganization energy. In our model calculations, the solvent reorganization energy is reduced because the latter makes a larger contribution than does the former.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"ファイル公開：2021/07/21","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"AIP Publishing","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1063/5.0013083","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright 2020 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.153, n.3, 2020, p.034502) and may be found at (https://doi.org/10.1063/5.0013083).","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yamaguchi, Tsuyoshi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"102663","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Yoshida, Norio","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"102664","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-07-21"}],"displaytype":"detail","filename":"5_0013083.pdf","filesize":[{"value":"4.4 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"5_0013083","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/31041/files/5_0013083.pdf"},"version_id":"fef81414-beb6-447f-8e52-606182065fb6"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-12-21"},"publish_date":"2020-12-21","publish_status":"0","recid":"31041","relation_version_is_last":true,"title":["Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:24:32.251001+00:00"}