{"created":"2025-02-21T03:25:46.379000+00:00","id":2006585,"links":{},"metadata":{"_buckets":{"deposit":"dda4c43d-3d6f-47a7-8f83-858fa7c26251"},"_deposit":{"created_by":41,"id":"2006585","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2006585"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02006585","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Short-time Maximum Entropy Method Analysis of Molecular Dynamics Simulation: Unimolecular Decomposition of Formic Acid","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Takahashi, Osamu","creatorNameLang":"en"}],"familyNames":[{"familyName":"Takahashi","familyNameLang":"en"}],"givenNames":[{"givenName":"Osamu","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Nomura, Tetsuo","creatorNameLang":"en"}],"familyNames":[{"familyName":"Nomura","familyNameLang":"en"}],"givenNames":[{"givenName":"Tetsuo","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Tabayashi, Kiyohiko","creatorNameLang":"en"}],"familyNames":[{"familyName":"Tabayashi","familyNameLang":"en"}],"givenNames":[{"givenName":"Kiyohiko","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Yamasaki, Katsuyoshi","creatorNameLang":"en"}],"familyNames":[{"familyName":"Yamasaki","familyNameLang":"en"}],"givenNames":[{"givenName":"Katsuyoshi","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) 2008 Elsevier B.V."}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"Classical trajectory calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"Short-time Fourier transformation","subitem_subject_scheme":"Other"},{"subitem_subject":"Maximum entropy method","subitem_subject_scheme":"Other"},{"subitem_subject":"Spectrogram","subitem_subject_scheme":"Other"},{"subitem_subject":"Formic acid","subitem_subject_scheme":"Other"},{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"We performed spectral analysis by using the maximum entropy method instead of the traditional Fourier transform technique to investigate the short-time behavior in molecular systems, such as the energy transfer between vibrational modes and chemical reactions. This procedure was applied to direct ab initio molecular dynamics calculations for the decomposition of formic acid. More reactive trajectories of dehydrolation than those of decarboxylation were obtained for Z-formic acid, which was consistent with the prediction of previous theoretical and experimental studies. Short-time maximum entropy method analyses were performed for typical reactive and nonreactive trajectories. Spectrograms of a reactive trajectory were obtained; these clearly showed the reactant, transient, and product regions, especially for the dehydrolation path.","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":"0301-0104","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA00602111","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"7"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2008-07-03","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"12","bibliographicPageStart":"7","bibliographicVolumeNumber":"351","bibliographic_titles":[{"bibliographic_title":"Chemical Physics"},{"bibliographic_title":"Chemical Physics"}]}]},"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.chemphys.2008.03.022","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1016/j.chemphys.2008.03.022","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":"ChemPhys_351_7.pdf","filesize":[{"value":"7.7 MB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2006585/files/ChemPhys_351_7.pdf"},"version_id":"1f7f40fe-ba7e-472a-8e7c-58db88bb7a85"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"25985"},"item_title":"Short-time Maximum Entropy Method Analysis of Molecular Dynamics Simulation: Unimolecular Decomposition of Formic Acid","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":"2006585","relation_version_is_last":true,"title":["Short-time Maximum Entropy Method Analysis of Molecular Dynamics Simulation: Unimolecular Decomposition of Formic Acid"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T07:55:49.542277+00:00"}