| 查看: 665 | 回复: 8 | ||
| 【奖励】 本帖被评价8次，作者msd2phd增加金币 7 个 | ||
| 当前主题已经存档。 | ||
[资源]
Computational Chemistry
|
||
|
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics By Errol G. Lewars Publisher: Springer Number Of Pages: 488 Publication Date: 2003-03-01 Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. The only other book I can compare this to is Cramer's, and this one is better suited to a first introduction into computatioal chemistry. I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book. This is the only text I know of (I asked my comp chem prof if he knew of any others) that walks through a Hartree Fock calculation step by step using an example. There are some mistakes in the formulas, but they are quite minor. All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry. http://rapidshare.com/files/104873986/computational_chemistry_errollewars.pdf.html__e225035__via_gigapedia.info__.html |
回复此楼» 猜你喜欢
可生物降解聚酯正在重塑现代医疗器械
已经有0人回复
-
26届博士申请
已经有4人回复
-
有机高分子材料论文润色/翻译怎么收费?
已经有72人回复
-
PLLA 微球在生物医学领域的研究与应用
已经有1人回复
-
PLLA 微球的材料特性与制备工艺解析
已经有0人回复
-
医用聚己内酯（PCL）全解析：从两段式降解到组织工程应用
已经有0人回复
-
反相硅胶如何再生？
已经有1人回复
-
哈尔滨理工大学2026年研究生调剂，材料科学与化学工程学院研究生调剂
已经有3人回复
-
武汉一本高校招收材料、化学、高分子、纺织、生物相关专业硕士生
已经有0人回复
2楼2008-06-06 10:14:24
thanks 3楼2008-06-06 16:48:56
4楼2008-06-15 14:05:48
5楼2009-01-12 10:52:10
