Introduction to computational chemistry. Molecular mechanics: semiempirical potential functions, force fields. Molecular ensembles simulations. Thermodinamic ensembles and classical molecular dynamics. Analysis of trajectories. Density functional theory and applications. Ab-initio molecular dynamics: Car-Parrinello formulation.
Learning Objectives
Acquire knowledge and learn the basis of molecular dynamics simulations and the ability to critically analyze molecular dynamics studies.
Prerequisites
Courses required: Physical chemistry I and II
Courses recommended: none
Teaching Methods
Total number of hours for Lectures (hours): 48
Type of Assessment
Oral exam.
Course program
Detailed program will be reported on the web site.