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Titlebook: Electron Density and Chemical Bonding II; Theoretical Charge D Dietmar Stalke Book 2012 Springer-Verlag Berlin Heidelberg 2012

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書目名稱Electron Density and Chemical Bonding II
副標題Theoretical Charge D
編輯Dietmar Stalke
視頻videohttp://file.papertrans.cn/307/306101/306101.mp4
概述This series presents critical reviews of the present position and future trends in modern chemical research concerned with chemical structure and bonding.Short and concise reports, each written by the
叢書名稱Structure and Bonding
圖書封面Titlebook: Electron Density and Chemical Bonding II; Theoretical Charge D Dietmar Stalke Book 2012 Springer-Verlag Berlin Heidelberg 2012
描述.T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.-.B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.-.B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.-.S. Fux, M. Reiher: Electron Density in Quantum Theory.-.K. Meindl, J.Henn: Residual Density Analysis.-.C. Gatti: The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities..
出版日期Book 2012
版次1
doihttps://doi.org/10.1007/978-3-642-30808-6
isbn_softcover978-3-642-44156-1
isbn_ebook978-3-642-30808-6Series ISSN 0081-5993 Series E-ISSN 1616-8550
issn_series 0081-5993
copyrightSpringer-Verlag Berlin Heidelberg 2012
The information of publication is updating

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Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an Ifraction data. Recommendations for practical modeling choices are given when using the Hansen/Coppens multipole model. Multipole-model results, including those from invariom refinement, are found to be less accurate than results from a basis-set description. The question whether a molecular dipole-m
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Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment,ses EDs measured at hand of crystals of a given ligand to predict its pharmaceutical properties. This comprises for example the questions if the ligand fits into the active center of an enzyme and how strong it binds to this active side. This widely used approximation strongly rely on the assumption
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The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experscriptor is defined and what it physically represents, the various forms through which the SF may be analyzed are presented in some detail. The relationships between atomic SF contributions and chemical bond nature are analyzed in some prototypical cases, and the capability of the SF to neatly revea
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Book 2012easurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.-.B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.-.S. Fux, M. Reiher: El
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