Computational Chemistry Tools

This course provides an in-depth introduction to computational chemistry tools designed to equip participants with the knowledge and skills to use state-of-the-art computational chemistry packages. It covers theoretical approaches such as Ab Initio, DFT, Monte Carlo, and Molecular Dynamics and explores their applications in various fields. Whether you are a chemist, chemical engineer, physicist, or biologist, this course will expand your understanding of how computational chemistry can be applied to solve complex problems in your field.

By the end of the course, participants should have:

• A broad knowledge of theoretical chemistry approaches
• Identified all potential uses of computational tools
• Understood all advantages of computational chemistry tools, including the huge time gain due to minimization of laboratory work and experimentation
• Been presented with some of the most efficient computational tools available
• Examined ways to calculate physical and chemical properties of substances
• Gained insight in model building and physical / chemical processes simulation