Theory and application of computational methods for simulation of molecular properties and spectra as well as structural and bulk properties of matter. Ab Initio methods, Density Functional Theory methods, Hybrid Quantum / Classical methods. Energy functions and force fields, geometry optimization, normal mode analysis, and reaction--path techniques at the molecular level, and an introduction to the simulation of static and dynamic properties of organic and inorganic substances, chemical reactions and molecular spectroscopies via both Monte Carlo and molecular dynamics (MD) methodologies. Simulation laboratory exercises are compulsory to enable each student acquire skills for modern computational simulation software and complete the computational project in order to pass the course. The student will be able to derive, analyze, and utilize the computational software for molecular mechanics methods, ab initio methods, density functional theory methods, simulating molecular properties and thermodynamics properties, molecular reactions dynamics.