density functional theory of atoms and molecules parr yang pdf

翻訳 · Density-Functional Theory of Atoms and Molecules (International Series of Monographs on Chemistry, No. 16) By Robert G. Parr, Yang Weitao Publisher: Oxford University Press, USA Number Of Pages: 342 Publication Date: 1989-04-13 ISBN-10 / ASIN: 0195042794 ISBN-13 / EAN: 9780195042795 Binding: Hardcover

density functional theory of atoms and molecules parr yang pdf

Density-Functional Theory of Atoms and Molecules International Series of Monographs on Chemistry 第 第 16 巻 巻: 著者: Robert G. Parr, Yang Weitao: 版: 再版, 改訂: 出版社: Oxford University Press, 1994: ISBN: 0195357736, 9780195357738: ページ数: 352 ページ : 引用のエクスポート: BiBTeX EndNote RefMan Density-functional theory of atoms and molecules フォーマット: 図書 責任表示: Robert G. Parr and Weitao Yang 出版情報: New York : Oxford University Press Oxford : Clarendon Press, 1994, c1989 形態: Density-functional theory of atoms and molecules Robert G. Parr and Weitao Yang (International series of monographs on chemistry, 16) Clarendon Press , Oxford University Press, 1989 :pbk Density-functional theory of atoms and molecules フォーマット: 図書 責任表示: Robert G. Parr and Weitao Yang 言語: 英語 出版情報: Oxford : Clarendon Press New York : Oxford University Press, 1989 形態: ix, 333 p. ; 25 cm 著者名: Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang 資料種別: 図書 出版情報: Oxford : Clarendon Press New York : Oxford University Press, 1989 形態: ix, 333 p. ; 25 cm シリーズ名: International series of monographs on chemistry ; 16 著者名: 翻訳 · 相关说明. Robert G Parr_ Weitao Yang-Density-functional theory of atoms and molecules-Oxford (1989).pdf为百度云网盘资源搜索结果,Robert G Parr_ Weitao Yang-Density-functional theory of atoms and molecules-Oxford (1989).pdf下载是直接跳转到百度云网盘,Robert G Parr_ Weitao Yang-Density-functional theory of atoms and molecules-Oxford (1989).pdf文件的安全性和 ... R. G. Parr and W. Yang: Density-Functional Theory of Atoms and Molecules: Oxford Science Publications, New York, 1989: 化学者向けに密度汎関数法の基礎を解説した名著。日本語訳あり。汎関数については内容がかなり古いが、歴史的経緯はよく分かる。 R. G. Parr and W. Yang, “Density functional theory of atoms and molecules (OUP 1989)” R. M. Martin, “Electronic structure: Basic theory and practical methods (CUP 2004)” V. I. Anisimov et al., “Strong Coulomb correlations in electronic structure calculations: Beyond the local density approximation (Gordon & Breach 2000)” R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989). which covers the development until mid-1980. Practical aspect of DFT simulation is summarized in W. Koch and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley-VCH, New York, 2001), Density-functional theory of atoms and molecules フォーマット: 図書 責任表示: Robert G. Parr and Weitao Yang 言語: 英語 出版情報: New York : Oxford University Press Oxford : Clarendon Press, 1994, c1989 形態: ix, 333 p. ; 24 cm 著者名: Density-functional theory of atoms and molecules フォーマット: 図書 責任表示: Robert G. Parr and Weitao Yang 言語: 英語 出版情報: New York : Oxford University Press Oxford : Clarendon Press, 1994, c1989 形態: ix, 333 p. ; 24 cm 著者名: 翻訳 · Density-Functional Theory of Atoms and Molecules (International Series of Monographs on Chemistry) 作者: Robert G. Parr / Yang Weitao ISBN: 9780195092769 定价: USD 147.95 出版社: Oxford University Press, USA 装帧: Paperback 出版年: 1994-05-26 我的信箱:[email protected] Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang 資料形態: 図書 形態: ix, 333 p. ; 24 cm 出版情報: New York : Oxford University Press, 1989 シリーズ名: International series of monographs on chemistry ; 16 書誌ID: BA0694911X 翻訳 · PDF (508 kB) ... 2013. We propose the approximate kinetic energy (KE) functional of the pair density (PD) functional theory on the basis of the coupling-constant expression that is recently derived [Phys. Rev. A 85, 062508 ... R. G.Parr and W.Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989) Chap ... 翻訳 · [M] Density-Functional Theory of Atoms and Molecules Publications Creator: Robert G. Parr and Weitao Yang Publisher: Oxford University Press : Clarendon Press (Date of publication: 1994) 翻訳 · Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity ... Density-Functional Theory of Atoms and Molecules Robert G. Parr,Yang Weitao ¥20,221 (税込) R. G. Parr and W. Yang, “Density functional theory of atoms and molecules (OUP 1989)” R. M. Martin, “Electronic structure: Basic theory and practical methods (CUP 2004)” V. I. Anisimov et al., “Strong Coulomb correlations in electronic structure calculations: Beyond the local density approximation (Gordon & Breach 2000)” Ab initio density functional theory investigation of the interaction between carbon nanotubes and water molecules during water desalination process Loay A. Elalfya, Walid M. I. Hassanb*, Wael N. Akla,c aCenter for nanotechnology, Nile University, B2, Smart village, Km 28 Cairo-Alex desert road, Cairo 12677, Egypt. 翻訳 · We formulate the inverse Kohn–Sham equations based on the density equation theory. The present formulation relies on neither action functionals nor force balance equation, but is constructed by comparing the first-order density equation for the electron interacting real system and that for the electron non-interacting Kohn–Sham system. 3 Density Functional Version The density function theory (DFT) is in widespread use in the last decade in the eld of quantum chemistry [8]. Its amazing success hinges on the exchange-correlation functionals developed to date, such as B3LYP [9, 10], which can take account of the electron correlation e ects fairly 1 図書 Density-functional theory of atoms and molecules. Parr, Robert G., 1921-, Yang, Weitao. Clarendon Press, Oxford University Press. 7 図書 A New dimension to quantum chemistry : analytic derivative methods in ab initio molecular electronic structure theory. Yamaguchi, Y. (Yukio) ... 25) R.G. Parr, W. Yang, “Density-Functional Theory of Atoms and Molecules” (1989) Oxford Univ. Press 26) 中辻 博, “量子化学最前線” (青野茂行, 中島 威, 西本吉助, 細谷治夫編, 化学増刊106) p.41 (1985) 化学同人 Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process LoayA.Elalfy, 1 WalidM.I.Hassan, 2 andWaelN.Akl 1,3 Center for Nanotechnology, Nile University, B, Smart Village, Km Cairo-Alex Desert Road, Cairo, Egypt Density functional theory (DFT)[1] is one of the most widely used tools for studying the ground state properties of molecules and solids. And many properties of electronically excited systems can be determined using time-dependent density functional theory (TD-DFT)[2], such as excitation energies and the associated absorption spectra. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989). which covers the development until mid-1980. Practical aspect of DFT simulation is summarized in W. Koch and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley-VCH, New York, 2001), A chemist's guide to density functional theory / Wolfram Koch, Max C. Holthausen 版: 2nd ed 資料種別: 電子ブック 出版情報: [Hoboken, N.J.] : Wiley Online Library, 2001 形態: 1 online resource (xiii, 300 p.) 著者名: Structure and dynamics of atoms and molecules : concepts and trends フォーマット: ... 1 図書 Density-functional theory of atoms and molecules. Parr, Robert G., 1921-, Yang, Weitao. Oxford University Press, Clarendon Press. 7 ... ‪Philip Handler Professor, Department of Chemistry, Duke University‬ - ‪density functional theory‬ - ‪comptuational chemistry and physics‬ - ‪biophysics and biochemistry‬ - ‪nano science‬ Density-functional theory of atoms and molecules: 主題: 量子化学: 分類・件名: NDC8 : 428.3 NDC9 : 431.19 BSH : 液体 BSH : 電子 NDLSH : 量子化学: 注記: 監訳: 狩野覚, 関元, 吉田元二. 訳: 善甫康成ほか 原著(Oxford University Press, 1989)の完訳 密度汎関数理論の総説文献: p303-306. 参考文献 ... 翻訳 · J. Tao and S. Tretiak, Absorption spectra of new blue-light emitting oligoquinolines bearing pyrenyl and triphenyl endgroups from time-dependent density functional theory, J. Chem. Theory Comput. 5, 866 (2009). Atomic, molecular and optical physics : atoms and molecules フォーマット: 図書 責任表示: edited by F. B. Dunning and Randall G. Hulet [M] Density-Functional Theory of Atoms and Molecules Publications 著者: Robert G. Parr and Weitao Yang 出版者: Oxford University Press : Clarendon Press (出版日: 1994) Density matrix theory and applications. 2nd ed フォーマット: 図書 責任表示: Karl Blum 言語: 英語 出版情報: New York : Plenum Press, c1996 形態: xv, 323 p. : ill. ; 24 cm 著者名: Blum, Karl, 1937- シリーズ名: Physics of atoms and molecules 書誌ID: BA29046415 ISBN: 9780306453410 [030645341X] 本 の優れたセレクションでオンラインショッピング。 among biological and water molecules. The best available method to simulate in minimal cells these weak electrostatic and Van der Waals dispersion forces, and hydrogen bonds is to perform quantum mechanical non-local density functional potential calculations of artificial minimal living cells consisting of around 400 atoms. The 翻訳 · [5] R.J. Elliott, Atomic Diffusion in Disordered Materials: Theory and Applications (World Scientific, Singapore, 1998) Chapter 1. [6] R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, International Series of Monographs on Chemistry 16 (Oxford Univ. Press, USA, 1994). 翻訳 · Jump to Content Jump to Main Navigation Jump to Main Navigation Density functional theory / editor-in-chief, Per-Olov Löwdin ; editors, John R. Sabin, Michael C. Zerner, Erkki Brändas ; guest editor, Jorge M. Seminario