Handbook of Computational Chemistry
暫譯: 計算化學手冊
- 出版商: Springer
- 出版日期: 2011-12-01
- 售價: $32,500
- 貴賓價: 9.5 折 $30,875
- 語言: 英文
- 頁數: 1427
- 裝訂: Hardcover
- ISBN: 940070710X
- ISBN-13: 9789400707108
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相關分類:
化學 Chemistry
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相關主題
商品描述
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications.
This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability.
Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures.
Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
商品描述(中文翻譯)
《計算化學手冊》的角色有三個方面。它主要用作指導,幫助使用者導航當前使用的各種計算方法;解釋這些方法的限制和優勢;並提供其重要且多樣化應用的各種範例。
這部參考書分為三卷。第一卷介紹了計算化學中使用的不同方法。概述了基於分子、量子或統計力學的多數計算方法的基本假設,並特別注意其適用性的限制。
第二卷描繪了計算方法在建模系統中的應用,詳細討論了分子結構、各種分子性質和化學反應的建模。涵蓋了氣相和溶液中的基態和激發態性質。本卷還描述了納米材料,並涵蓋了如簇、周期性和納米系統等主題。特別強調了納米結構的環境影響。
第三卷專注於重要的生物分子類別。提供了計算化學家考慮的生物系統的有用模型,並詳細討論了RNA、DNA和蛋白質。本卷展示了其性質和相互作用的計算範例,揭示了溶劑在生物重要反應中的角色,以及各類生物分子的結構與功能關係。