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Computational Chemistry and Molecular Modeling

Principles and Applications

  • K. I. Ramachandran
  • Deepa Gopakumar
  • Krishnan Namboori

Table of contents

About this book

Introduction

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.

Keywords

Computational Chemistry and Molecular Modeling Molecular Mechanics Quantum Mechanical Modeling Reduced Density Matrix computational chemistry

Authors and affiliations

  • K. I. Ramachandran
    • 1
  • Deepa Gopakumar
  • Krishnan Namboori
  1. 1.Computational Engineering and Net workingAmrita Vishwa Vidyapeetham UniversityEttimadai, CoimbatoreIndia

Bibliographic information