The book is divided into three sections: an introductory part on the theory, modeling methods, parametrization and computational procedures, followed by coverage of modeling applications. Unique to computational chemistry literature,this third edition offers comparative example cases where the advantages, strengths and drawbacks of density functional theory (DFT) and molecular mechanics (MM) calculations are presented and evaluated. The book also offers an acclaimed tutorial accompanied by new software on CD.
- ISBN: 978-3-527-31799-8
- Editorial: Wiley-VCH
- Encuadernacion: Cartoné
- Páginas: 304
- Fecha Publicación: 10/06/2009
- Nº Volúmenes: 1
- Idioma: Inglés