Molecular modeling of inorganic compounds /
Comba, Peter.
Molecular modeling of inorganic compounds / Peter Comba, Trevor W. Hambley and Bodo Martin. - 3rd completely rev. and enl. ed. - Weinheim : Wiley-VCH, 2009. - xviii, 326 p. : ill. ; 24 cm. 1 CD-ROM (4 3/4 in.).
Includes bibliographical references and index.
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.
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.
9783527317998 (hbk.) 3527317996 (hbk.)
2010286613
GBA791366 bnb
014276873 Uk
Inorganic compounds--Mathematical models.
Chemical models.
QD480 / .C66 2009
541.22 COM/Mol
Molecular modeling of inorganic compounds / Peter Comba, Trevor W. Hambley and Bodo Martin. - 3rd completely rev. and enl. ed. - Weinheim : Wiley-VCH, 2009. - xviii, 326 p. : ill. ; 24 cm. 1 CD-ROM (4 3/4 in.).
Includes bibliographical references and index.
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.
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.
9783527317998 (hbk.) 3527317996 (hbk.)
2010286613
GBA791366 bnb
014276873 Uk
Inorganic compounds--Mathematical models.
Chemical models.
QD480 / .C66 2009
541.22 COM/Mol