Introduction

Abstract

The traditional view of a chemist is one of a white-coated, rather untidy working in a cluttered laboratory with a distinctly unhealthy atmosphere. It is an image with a long history dating from the heyday of the Industrial Revolution. These “traditional” chemists played a key role in the industrialization, which, as we all know, changed first the face of Britain and then the rest of the world over the last two hundred years.

I would like to emphasize strongly my belief that the era of computing chemists, when hundreds if not thousands of chemists will go to the computing machine instead of the laboratory, for increasingly many facets of chemical information, is already at hand. — Robert S. Mulliken