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.
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.
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.
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: