Computational Chemistry and Molecular Modeling: Principles and Applications

K. I. Ramachandran, Deepa Gopakumar, Krishnan Namboori (auth.)3540773029, 9783540773023

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Table of contents :
Front Matter….Pages i-xxi
Introduction….Pages 1-15
Symmetry and Point Groups….Pages 17-35
Quantum Mechanics: A Brief Introduction….Pages 37-52
Hückel Molecular Orbital Theory….Pages 53-91
Hartree-Fock Theory….Pages 93-113
Basis Sets….Pages 115-138
Semiempirical Methods….Pages 139-154
The Ab Initio Method….Pages 155-170
Density Functional Theory….Pages 171-193
Reduced Density Matrix….Pages 195-203
Molecular Mechanics….Pages 205-227
The Modeling of Molecules Through Computational Methods….Pages 229-274
High Performance Computing….Pages 275-295
Research in Computational Chemistry and Molecular Modeling….Pages 297-310
Basic Mathematics for Computational Chemistry….Pages 311-341
Back Matter….Pages 343-397