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DCフィールド | 値 | 言語 |
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dc.contributor.author | Maeda, Satoshi | en |
dc.contributor.author | Morokuma, Keiji | en |
dc.contributor.alternative | 前田, 理 | ja |
dc.date.accessioned | 2010-10-04T02:23:16Z | - |
dc.date.available | 2010-10-04T02:23:16Z | - |
dc.date.issued | 2010-06-28 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/2433/126689 | - |
dc.description.abstract | Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of A+B-->X(+Y) type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels-Alder, and Wittig reactions. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | en |
dc.rights | © 2010 American Institute of Physics | en |
dc.title | Communications: A systematic method for locating transition structures of A+B-->X type reactions. | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.ncid | AA00694991 | - |
dc.identifier.jtitle | The Journal of chemical physics | en |
dc.identifier.volume | 132 | - |
dc.identifier.issue | 24 | - |
dc.relation.doi | 10.1063/1.3457903 | - |
dc.textversion | publisher | - |
dc.identifier.artnum | 241102 | - |
dc.identifier.pmid | 20590171 | - |
dcterms.accessRights | open access | - |
出現コレクション: | 学術雑誌掲載論文等 |
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