Ramachandran K.I., Deepa G., Namboori K. Computational Chemistry and Molecular Modeling. Principles and Applications

Springer, 2008. — 405 p. 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.Symmetry and Point Groups
Quantum Mechanics: A Brief Introduction
Hückel Molecular Orbital Theory
Hartree-Fock Theory
Basis Sets
Semiempirical Methods
The Ab Initio Method
Density Functional Theory
Reduced Density Matrix
Molecular Mechanics
The Modeling of Molecules Through Computational Methods
High Performance Computing
Research in Computational Chemistry and Molecular Modeling
Basic Mathematics for Computational Chemistry