DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Kiyoung | ko |
dc.contributor.author | Solomon, Edward I. | ko |
dc.date.accessioned | 2015-01-27T02:15:04Z | - |
dc.date.available | 2015-01-27T02:15:04Z | - |
dc.date.created | 2014-11-27 | - |
dc.date.created | 2014-11-27 | - |
dc.date.created | 2014-11-27 | - |
dc.date.issued | 2014-10 | - |
dc.identifier.citation | CANADIAN JOURNAL OF CHEMISTRY, v.92, no.10, pp.975 - 978 | - |
dc.identifier.issn | 0008-4042 | - |
dc.identifier.uri | http://hdl.handle.net/10203/193081 | - |
dc.description.abstract | Nuclear resonance vibrational spectroscopy (NRVS) is a powerful technique that can provide geometric structural information on key reaction intermediates of Fe-containing systems when utilized in combination with density functional theory (DFT). However, in the case of binuclear nonheme iron enzymes, DFT-predicted NRVS spectra have been found to be sensitive to the truncation method used to model the active sites of the enzymes. Therefore, in this study various-level truncation schemes have been tested to predict the NRVS spectrum of a binuclear nonheme iron enzyme, and a reasonably sized DFT model that is suitable for employing the NRVS/DFT combined methodology to characterize binuclear nonheme iron enzymes has been developed. | - |
dc.language | English | - |
dc.publisher | CANADIAN SCIENCE PUBLISHING | - |
dc.title | Modeling nuclear resonance vibrational spectroscopic data of binuclear nonheme iron enzymes using density functional theory | - |
dc.type | Article | - |
dc.identifier.wosid | 000343118800011 | - |
dc.type.rims | ART | - |
dc.citation.volume | 92 | - |
dc.citation.issue | 10 | - |
dc.citation.beginningpage | 975 | - |
dc.citation.endingpage | 978 | - |
dc.citation.publicationname | CANADIAN JOURNAL OF CHEMISTRY | - |
dc.identifier.doi | 10.1139/cjc-2014-0067 | - |
dc.contributor.localauthor | Park, Kiyoung | - |
dc.contributor.nonIdAuthor | Solomon, Edward I. | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | binuclear nonheme iron enzymes | - |
dc.subject.keywordAuthor | nuclear resonance vibrational spectroscopy | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordPlus | MOLECULAR-ORBITAL METHODS | - |
dc.subject.keywordPlus | METHYLOSINUS-TRICHOSPORIUM OB3B | - |
dc.subject.keywordPlus | MONOOXYGENASE CATALYTIC CYCLE | - |
dc.subject.keywordPlus | INHOMOGENEOUS ELECTRON-GAS | - |
dc.subject.keywordPlus | GAUSSIAN-TYPE BASIS | - |
dc.subject.keywordPlus | METHANE MONOOXYGENASE | - |
dc.subject.keywordPlus | 3RD-ROW ATOMS | - |
dc.subject.keywordPlus | BASIS-SETS | - |
dc.subject.keywordPlus | ORGANIC-MOLECULES | - |
dc.subject.keywordPlus | INTERMEDIATE | - |
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