This course provides you with the structured review of theoretical bases and simulation techniques for the study and design of smart materials. Theoretical approaches offer tools for creating smart materials and correlating their composition, structure and physicochemical properties. Simulation research methods include various theoretical techniques for the study of the structure and physio-chemical properties of smart materials and their components. Practicums will give experiences in computer simulation with several quantum chemical software packages. You will learn how to select components to create progressive smart materials and to perform research work using computational techniques.

By the end of this course, you will be able to:

1. Describe the bases of quantum chemical simulation of smart materials and their components;

2. Determine the correlations between the structure and the physico-chemical properties of smart materials;

3. Predict smart materials with required properties;

4. Demonstrate the research results using modern computer instruments