Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds

• 資料種別: 記事
• タイトル: Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds
• 著者標目: E. Mangaud; A. de la Lande; C. Meier; M. Desouter-Lecomte
• 出版年月日等: 2015
• 出版年（W3CDTF）: 2015
• タイトル（掲載誌）: Physical Chemistry Chemical Physics
• 巻号年月日等（掲載誌）: 17 46
• 掲載巻: 17
• 掲載号: 46
• 掲載ページ: 30889-30903
• 掲載年月日（W3CDTF）: 2015
• ISSN（掲載誌）: 14639076
• 出版事項（掲載誌）: Royal Society of Chemistry (RSC)
• 対象利用者: 一般
• DOI: 10.1039/c5cp01194a
• 作成日（W3CDTF）: 2015-05-18
• 関連情報（URI）: http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01194A
• 参照: Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases; https://cir.nii.ac.jp/crid/1360567183873968768
• 連携機関・データベース: 国立情報学研究所 : CiNii Research
• 提供元機関・データベース: Crossref; https://www.crossref.org

• 要約等: <p>Dissipative quantum dynamics of CT in mixed-valence compounds is studied using a reaction path model calibrated by cDFT calculations.</p>（提供元: CiNi...