| 书目名称 | Handbook of Computational Chemistry |
| 编辑 | Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K. |
| 视频video | http://file.papertrans.cn/422/421072/421072.mp4 |
| 概述 | Expands and revises a valuable and accessible reference work, now in second edition.Features new sections including chemoinformatics, relativity, and solvents.Presents peer reviewed, semi-empirical, m |
| 图书封面 |  |
| 描述 | The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials – biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in |
| 出版日期 | Reference work 2017Latest edition |
| 关键词 | Chemoinformatics; Density Functional; Electronic Hamiltonian; Energy Optimization; Force Field Modelling |
| 版次 | 2 |
| doi | https://doi.org/10.1007/978-3-319-27282-5 |
| isbn_ebook | 978-3-319-27282-5 |
| copyright | Springer International Publishing Switzerland 2017 |
|Archiver|手机版|小黑屋|
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