Introduction

Abstract

In this chapter we emphasize the four computational criteria for modeling any system, namely stability, symmetry, quantization, and homogeneity. Computational terms such as modeling, approximations, molecular simulation, structure-property relationships, and artificial intelligence (AI) have been introduced. Computational chemistry methods such as molecular mechanics, semi-empirical, ab initio, and density functional have also been introduced in this chapter. A survey of important journals, publications, and Internet sources has been made in this chapter. Research prospects and the methodology of research in computational chemistry and molecular modeling have been included with some specific examples.