Practical work handouts Chemistry and Computer Science / Molecular Modeling

Abstract

Computational chemistry, also called molecular modeling, is a discipline that allows the structure and reactivity of molecules or molecular systems to be predicted using computer programs. The development of computer tools has made it possible to develop increasingly advanced calculation techniques, thus making it possible to study increasingly complex systems. This science involves the use of theoretical calculation methods (molecular mechanics, molecular dynamics, and quantum mechanics) to evaluate the physicochemical properties of the studied system. Currently, computational chemistry covers all branches of chemistry. Its goal is to obtain, through calculation, results appropriate to problems encountered in chemistry, such as thermodynamic properties, geometric quantities, and vibration frequencies, coupling constants, reaction pathways and other quantities that are not accessible by experiment. There are several calculation software programs available in the field of quantum chemistry, each with its own specific features. These include Gaussian, Hyperchem, and Huckel, which we used throughout this project.