{"created":"2025-02-21T03:26:23.457411+00:00","id":2006605,"links":{},"metadata":{"_buckets":{"deposit":"a20469d3-3636-4e8b-9569-0692c93d3dd9"},"_deposit":{"created_by":41,"id":"2006605","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2006605"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02006605","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Ohisa, Masayuki","creatorNameLang":"en"}],"familyNames":[{"familyName":"Ohisa","familyNameLang":"en"}],"givenNames":[{"givenName":"Masayuki","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Aida, Misako","creatorNameLang":"en"}],"familyNames":[{"familyName":"Aida","familyNameLang":"en"}],"givenNames":[{"givenName":"Misako","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2011 Elsevier B. V."}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"Ab initio molecular orbital theory and Monte Carlo method with molecular mechanics are used to calculate the hydration numbers and solvent configurations around 1-adamantyl chloride in 324 water molecules. In the highest probability region for distribution of water molecules, a water molecule forms two hydrogen bonds with Cl and the adamantane skeleton; in the second highest probability region, a water molecule is located at the rear side. The CH…O interaction in the rear side is enhanced by the Cl substitution. The water orientation in the rear side of 1-adamantyl chloride is different from that around a hydrophobic adamantane molecule.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"Elsevier Science BV"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"0009-2614","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA00602122","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"62"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2011-07-26","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"67","bibliographicPageStart":"62","bibliographicVolumeNumber":"511","bibliographic_titles":[{"bibliographic_title":"Chemical Physics Letters"},{"bibliographic_title":"Chemical Physics Letters"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_b1a7d7d4d402bcce","subitem_version_type":"AO"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1016/j.cplett.2011.06.020","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1016/j.cplett.2011.06.020","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"ChemPhysLett_511_62.pdf","filesize":[{"value":"507.1 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2006605/files/ChemPhysLett_511_62.pdf"},"version_id":"1499ef92-6fcf-4995-b73c-26a2c24d3624"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"31628"},"item_title":"Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2006605","relation_version_is_last":true,"title":["Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T07:57:34.189900+00:00"}