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Molecular modeling of inorganic compounds

저자: Peter Comba; Trevor W Hambley; Bodo Martin
출판사: Weinheim [Germany] : Wiley-VCH, 2009.
판/형식:   Print book : &Lang.media.cdc; : 영어 : 3rd completely rev. and enl. ed모든 판과 형식 보기
데이터베이스:WorldCat
요약:
Molecular modeling is a well-established and powerful tool for the investigation of complex structures. This text shows how this method can be applied to inorganic and coordination compounds.
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자료 유형: 인터넷 자료
문서 형식: 책, 인터넷 자원
모든 저자 / 참여자: Peter Comba; Trevor W Hambley; Bodo Martin
ISBN: 9783527317998 3527317996
OCLC 번호: 436259918
설명: xviii, 326 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.)
내용: pt. 1. Theory. Introduction --
Molecular modeling methods in brief --
Parameterization, approximations and limitations of molecular mechanics --
Computation --
The multiple minima problem --
Conclusions --
pt. 2. Applications. Structural aspects --
Stereoselectivities --
Metal ion selectivity --
Spectroscopy --
Electron transfer --
Electronic effects --
Bioinorganic chemistry --
Organometallics --
Compounds with s-, p-, and f-block elements --
pt. 3. Practice of molecular mechanics. The model, the rules, and the pitfalls --
Tutorial.
책임: Peter Comba, Trevor W. Hambley and Bodo Martin.

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This third, completely revised edition expands on DFT and offers unique practice in applying it with molecular mechanics calculations. The interactive tutorial uses the latest software, which is  더 읽기…

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