24小时热门版块排行榜

返回列表

当前主题已经存档。

flydragon76

至尊木虫 (著名写手)

应助: 0 (幼儿园)
金币: 13800.4
帖子: 1231
在线: 156.3小时
虫号: 314692
注册: 2007-02-25
性别: GG
专业: 橡胶及弹性体

[交流] CRC 08 New Book:Electronic Structure Modeling(已搜无重复）

Electronic Structure Modeling: Connections Between Theory and Software

Electronic Structure Modeling: Connections Between Theory and Software
By Carl Trindle, Donald Shillady

Publisher: CRC
Number Of Pages: 504
Publication Date: 2008-05-28
ISBN-10 / ASIN: 0849384060
ISBN-13 / EAN: 9780849384066
Binding: Hardcover

Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations.

The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena.

Offering an accessible introduction to computational methods, Electronic Structure Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.

http://www.filefactory.com/file/ ... y_and_Software_pdf/
http://rapidshare.com/files/125247041/ESMO.rar

回复此楼