{"created":"2023-05-15T14:38:22.080919+00:00","id":49519,"links":{},"metadata":{"_buckets":{"deposit":"08ffdf05-47d6-4362-82cc-0cbebe3c6046"},"_deposit":{"created_by":1,"id":"49519","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"49519"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00049519","sets":["1"]},"author_link":["735039","735038"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2019-01","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"146","bibliographicPageStart":"141","bibliographicVolumeNumber":"717","bibliographic_titles":[{"bibliographic_title":"Chemical Physics Letters"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"To assess the performance of our implemented first principles isothermal-isobaric centroid molecular dynamics (CMD) we performed Born-Oppenheimer (BO) CMD simulations in the NPT ensemble for high pressure ices (HPIs) VIII, VII, and X at 270 K. By elevating pressure the crystal system is found to transform from tetragonal to cubic at ∼30 GPa, accompanying the proton order (ice VIII)-disorder (ice VII) transition observed to occur in our BO-CMD simulations. Moreover, our simulations are proved to be able to reproduce well both infrared and Raman spectra for HPIs in the frequency range above ∼ 500 cm−1.","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.2019.01.008","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.2019.01.008","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":"池田, 隆司"}],"nameIdentifiers":[{"nameIdentifier":"735038","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Ikeda, Takashi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"735039","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 isothermal-isobaric centroid molecular dynamics simulation of high pressure ices","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices"}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2019-01-29"},"publish_date":"2019-01-29","publish_status":"0","recid":"49519","relation_version_is_last":true,"title":["First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-16T07:53:49.752175+00:00"}