{"created":"2021-03-01T06:36:47.843332+00:00","id":28688,"links":{},"metadata":{"_buckets":{"deposit":"5af99591-1980-4cf5-bc7e-9f6671948c29"},"_deposit":{"id":"28688","owners":[],"pid":{"revision_id":0,"type":"depid","value":"28688"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00028688","sets":["320:321:322"]},"author_link":["94161","94162","94163"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2019-08-15","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"32","bibliographicPageEnd":"7042","bibliographicPageStart":"7036","bibliographicVolumeNumber":"123","bibliographic_titles":[{"bibliographic_title":"The Journal of Physical Chemistry B","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Solvation dynamics is used to monitor the time-dependent fluctuation of solvents, which plays an essential role in chemical reactions in solution. Transient hole-burning spectroscopy, in which a ground-state depletion (hole) formed by a laser pulse is observed, can be used to monitor solvation dynamics. Previous experiments demonstrated that the hole bandwidth relaxes an order of magnitude slower than the hole peak shift in organic solute–solvent systems. However, the detailed mechanisms behind this are still unclear. In this study, we developed a methodology to calculate transient hole spectra using equilibrium molecular dynamics simulation, in which a series of time-dependent system ensembles is accumulated to derive the appropriate dynamic properties. The simulated transient hole spectra adequately reproduced previous spectroscopic results. The different hole bandwidth and peak shift dynamics are ascribed to a non-Gaussian property or anharmonicity of the free energy profile with respect to the solvation coordinate.","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：2020-08-15","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS Publications","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/10.1021/acs.jpcb.9b04711","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"“This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-IDuStv5xTnhGrbp39eyC].”","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"1520-6106","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_ab4af688f83e57aa","subitem_version_type":"AM"}]},"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":"94161","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Yoshida, Norio","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"94162","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Nishiyama, Katsura","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"94163","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":"2020-08-15"}],"displaytype":"detail","filename":"Hole-JPCB-R2-ver70.pdf","filesize":[{"value":"8.2 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"Hole-JPCB-R2-ver70","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/28688/files/Hole-JPCB-R2-ver70.pdf"},"version_id":"999df11b-9a0d-4a20-8fcd-315d24ff0d02"}]},"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":"Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2019-11-14"},"publish_date":"2019-11-14","publish_status":"0","recid":"28688","relation_version_is_last":true,"title":["Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:20:56.091826+00:00"}