INTRODUCTION TO COMPUTATIONAL CHEMISTRY

Catalog description

Concepts and techniques commonly used in computational chemistry will be presented to understand chemical bonding, predict chemical properties and the reactivity of molecules. The course will provide the student with the basic knowledge to discern the computational method (semi -empirical, ab -initio, DFT) appropriate to perform computational studies in areas such as molecular structure, prediction of spe ctroscopic properties, chemical kinetics, equilibrium and transition states. Emphasis will be placed on the development of the main knowledge, skills through the resolution of problems, through the computer, both theoretical and experimental that allow the student to evaluate and propose solutions to them.