Computational Chemistry and Molecular Modeling Principles and Applications /

• Main Authors: Ramachandran, K. I. (Author), Gopakumar, Deepa (Author), Namboori, Krishnan (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2008.
• Subjects: Chemistry.; Chemoinformatics.; Chemometrics.; Physical chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.; Math. Applications in Chemistry.; Physical Chemistry.

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...

Table of Contents:

• 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.