LFU:online

Students are able to apply computational methods for modeling of molecules and materials . Using classical and quantum mechanical forces for the description of dynamic processes and to predict thermodynamic properties . Using MC and MD methods , advanced quantum-chemical calculation methods and techniques that are discussed in the lectures , practical examples are presented

Molecular dynamics simulations , quantum mechanical molecular mechanics hybrid methods , free energy calculations , Monte Carlo simulations

lecture

oral

Will be discussed in the first lesson.