The Development of Computational Chemistry as an Extension of the Traditional Theoretical or Quantum Chemistry: An Overview

Abstract

An overview of the development of computational chemistry as an extension of the traditional theoretical or quantum chemistry is discussed. The first published paper on quantum mechanics by Heisenberg in 1925, Schrödinger 1926 theory of quantum mechanics and the Hückel postulated of Pi (π) electron theory in 1931 was an indication that a new field of chemistry is in viewed. The development of computers since 60s, software chemical databases and molecular modelling by Molecular Design, Ltd (1978) and Tripos Associates Inc (1979) respectively stimulate the birth of computational chemistry. The work by Martin Karplus, Michael Levitt and Arieh Warshel which won the 2013 Noble Price in chemistry for the development of “multiscale methods for complex systems” revolutionized the computational chemistry field. The computational chemistry tools: Ab Initio calculations, Semi empirical calculations, Density functional theory (DFT) and Hartree–Fock (HF) method have their roots to traditional quantum chemistry community. Molecular geometry: the shapes of molecules, bond lengths, angles and dihedrals are some applications of computational chemistry. Quantitatively, applications describe the physical and chemical phenomena ( energy states, structures, reactivity, positions and momenta of atoms) that occur in a particular system.

Keywords: Computational Chemistry, Quantum Chemistry, Tools, applications