Molecular Ornstein-Zernike self-consistent-field approach to hydrated electron

• 資料種別: 記事
• タイトル: Molecular Ornstein-Zernike self-consistent-field approach to hydrated electron
• 著者標目: Norio Yoshida; https://ci.nii.ac.jp/author/DA15447549
• 出版年月日等: 2011
• 出版年（W3CDTF）: 2011
• タイトル（掲載誌）: Procedia Computer Science
• 巻号年月日等（掲載誌）: 4
• 掲載巻: 4
• 掲載ページ: 1214-1221
• 掲載年月日（W3CDTF）: 2011
• ISSN（掲載誌）: 18770509
• 出版事項（掲載誌）: Elsevier BV
• 件名標目: solvated electron; MOZ-SCF; excess electron; hydrated electron
• 対象利用者: 一般
• DOI: 10.1016/j.procs.2011.04.130
• 作成日（W3CDTF）: 2011-05-22
• オンライン閲覧公開範囲: インターネット公開
• 著作権情報: https://www.elsevier.com/tdm/userlicense/1.0/; http://creativecommons.org/licenses/by-nc-nd/3.0/
• 関連情報（URI）: https://api.elsevier.com/content/article/PII:S1877050911001888?httpAccept=text/xml; https://api.elsevier.com/content/article/PII:S1877050911001888?httpAccept=text/plain
• 参照: Assessment of the applicability of the LFC/3D-RISM-SCF scheme for p<i>K</i>a prediction in methanol solutions; https://cir.nii.ac.jp/crid/1360302866837689472; Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method; https://cir.nii.ac.jp/crid/1360848658841346688
• 参照: Molecular Ornstein–Zernike approach to the solvent effects on solute electronic structures in solution; https://cir.nii.ac.jp/crid/1360292621603081984; The electronic-structure theory of a large-molecular system in solution: Application to the intercalation of proflavine with solvated DNA; https://cir.nii.ac.jp/crid/1360848657306835072; Reference interaction site model polaron theory of the hydrated electron; https://cir.nii.ac.jp/crid/1360855568796960512; The effective fragment model for solvation: Internal rotation in formamide; https://cir.nii.ac.jp/crid/1360855569015585536; Analytical investigations of an electron–water molecule pseudopotential. I. Exact calculations on a model system; https://cir.nii.ac.jp/crid/1361137044767190272; Invariant Expansion for Two-Body Correlations: Thermodynamic Functions, Scattering, and the Ornstein—Zernike Equation; https://cir.nii.ac.jp/crid/1361137045195903488; A mean-field theory of a localized excess electron in a polar fluid; https://cir.nii.ac.jp/crid/1361137046067812480; Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations; https://cir.nii.ac.jp/crid/1361418521120449280; An effective fragment method for modeling solvent effects in quantum mechanical calculations; https://cir.nii.ac.jp/crid/1361699995863094144; Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method; https://cir.nii.ac.jp/crid/1361981469405015296; Temperature Dependence of the Stability of a Hydrated Electron: An Integral Equation Study; https://cir.nii.ac.jp/crid/1362262943724085376; Quantum simulation study of the hydrated electron; https://cir.nii.ac.jp/crid/1362262946103116544; Equilibrium properties of the solvated electron in polar liquids: Finite solvent size effects; https://cir.nii.ac.jp/crid/1362544420479886848; Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution; https://cir.nii.ac.jp/crid/1362825893722895616; A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions; https://cir.nii.ac.jp/crid/1362825894303122176; Aqueous solvation dynamics with a quantum mechanical Solute: Computer simulation studies of the photoexcited hydrated electron; https://cir.nii.ac.jp/crid/1362825894377255040; Locating the lowest free-energy point on conical intersection in polar solvent: Reference interaction site model self-consistent field study of ethylene and CH2NH2+; https://cir.nii.ac.jp/crid/1362825894508865152; The solution of the hypernetted-chain approximation for fluids of nonspherical particles. A general method with application to dipolar hard spheres; https://cir.nii.ac.jp/crid/1363107368812763008; <i>A priori</i>calculation of the optical absorption spectrum of the hydrated electron; https://cir.nii.ac.jp/crid/1363388846334826880; Thermodynamic analysis of the solvent effect on tautomerization of acetylacetone: An <i>ab initio</i> approach; https://cir.nii.ac.jp/crid/1363670318615298048; Excess electrons in simple fluids. I. General equilibrium theory for classical hard sphere solvents; https://cir.nii.ac.jp/crid/1364233269717324672
• 連携機関・データベース: 国立情報学研究所 : CiNii Research; https://cir.nii.ac.jp/
• 提供元機関・データベース: Crossref; https://www.crossref.org; 科学研究費助成事業データベース; https://kaken.nii.ac.jp/ja

• 要約等: AbstractMolecular Ornstein-Zernike self-consistent-field method is applied to study the electronic properties of hydrated electron. The electronic ene...