| 查看: 689 | 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
[武汉纺织大学]材料学院[姜伟团队名称]课题组-2026年硕士研究生调剂信息
已经有0人回复
-
武汉纺织大学-材料科学与工程学院-姜伟杰青团队-招调剂
已经有0人回复
-
有机高分子材料论文润色/翻译怎么收费?
已经有50人回复
-
生物医学材料前沿科普：低密度、高孔隙率的“多孔微球”核心技术与应用全景
已经有1人回复
-
湖南工业大学周贵寅组招生物医学工程（学硕07、08都行）、生物与医药（专硕08）硕士生
已经有0人回复
-
湖南工业大学周贵寅组招生物医学工程（学硕07、08都行）和生物与医药（专硕08）硕士生
已经有0人回复
-
考研求调剂
已经有0人回复
-
2026年中南民族大学化学与材料科学学院调剂公告
已经有40人回复
-
武汉纺织大学招生物材料、化学、高分子相关专业硕士生
已经有0人回复
-
武汉纺织大学招生物材料、化学、高分子相关专业硕士生-另有少量士兵计划可咨询
已经有0人回复
-
[武汉纺织大学]材料学院[姜伟团队名称]课题组-2026年硕士研究生调剂信息
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
5