{"created":"2023-05-15T14:59:48.571995+00:00","id":81161,"links":{},"metadata":{"_buckets":{"deposit":"dab0f8d2-c044-4ec1-8038-559effb4e7e8"},"_deposit":{"created_by":1,"id":"81161","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"81161"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00081161","sets":["1"]},"author_link":["1011377","1011376"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-11","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"138222","bibliographicVolumeNumber":"763","bibliographic_titles":[{"bibliographic_title":"Chemical Physics Letters"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The crystal structure proposed experimentally for C0 phase of H2 hydrate has been assessed by first-principles path-integral based molecular dynamics simulations. Our constant pressure and temperature simulations in the NPT ensemble suggest that H2 hydrate in C0 phase has a hexagonal unit cell in agreement with experiments. The fractional coordinates of H2O molecules also agree well with the experimental ones, supporting the presence of interpenetrating spiral chains of H-bonded water molecules. Limitations in the linear response theory used to compute the Raman spectra allow at least for a qualitative agreement with the observed experimental ones.","subitem_description_type":"Abstract"}]},"item_8_publisher_8":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":" Elsevier"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1016/j.cplett.2020.138222","subitem_relation_type_select":"DOI"}}]},"item_8_relation_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1016/j.cplett.2020.138222","subitem_relation_type_select":"DOI"}}]},"item_8_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0009-2614","subitem_source_identifier_type":"ISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Ikeda, Takashi"}],"nameIdentifiers":[{"nameIdentifier":"1011376","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Takashi, Ikeda","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"1011377","nameIdentifierScheme":"WEKO"}]}]},"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":"First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase"}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2020-12-02"},"publish_date":"2020-12-02","publish_status":"0","recid":"81161","relation_version_is_last":true,"title":["First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T19:00:21.009595+00:00"}