Chemistry C1404
The ChemGate Laboratory
Spring Semester 1998

The laboratory component of Chemistry C1404 (ChemGate) is designed to introduce students to the use of Computational Chemistry software and state-of-the-art visualization tools for solving important problems in Chemistry.

What is Computational Chemistry?

Computational Chemistry consists of a set of computational methods for investigating the properties of atoms and molecules either in isolation or interacting with one another.

Computational Chemistry Today

Although once the province of the specialized theoretical chemist, Computational Chemistry is emerging as a pivotal discipline both in the academic and industrial areas. Computational Chemistry is rapidly evolving into an essential tool for experimentalists theorists in all branches of Chemistry as well as related fields of Biochemistry, Biology, Pharmacology, Chemical Engineering, and Materials Science.

The ultimate goal of Computational Chemistry involves the integration of computer applications, modeling, and visualization into the laboratory environment. Previously, experimental chemistry and Computational Chemistry worked in separate realms.

Examples Where Computational chemistry Is Useful

What Properties Can Be Calculated By Computational Chemistry?

Computational Chemistry can be used to simulate a wide spectrum of systems ranging from small isolated molecules to very large systems including macromolecules such as proteins and polymers, crystalline systems, and bulk fluids.

Scope of Computational Chemistry

All Computational Chemistry rests on a fundamental assumption called the Born-Oppenheimer Approximation in which the motions of the electrons and atomic nuclei can be treated separately.

This leads to the following two fields of research which include many subfields: