Theoretical and Computational Chemistry

Abstract

Theoretical chemistry provides the theoretical framework for making predictions about experimental observations and for explaining phenomena involving atoms, molecules and materials. Computational chemistry uses computers to apply the methods of theoretical chemistry to a broad range of topics in chemistry. The development of theoretical and computational chemistry is inextricably linked with major experimental discoveries. Computational chemistry was a natural outgrowth of theoretical chemistry as a consequence of the development of digital computers in the second half of the 20th century.