Identification of problem solvable by molecular modeling using force fields.
Identification, interpretation, and utilization of data from instrumental analytical methods for the needs of initial model preparation.
Basic chemical calculations for initial model preparation.
Choosing a modeling strategy for given problem.
Interpretation of molecular modeling results and comparison with experimental data.
Molecular modeling of intercalates (practical exercise).
Molecular modeling of miscibility of selected substances (practical exercise).
Molecular modeling of small molecule sorption (practical exercise).
Molecular modeling of nanoparticles on inorganic substrate (practical exercise).
Simulation of X-ray diffraction of inorganic and organic structures (practical exercises).
Simulation of infrared spectra of selected substances (practical exercise).
Identification, interpretation, and utilization of data from instrumental analytical methods for the needs of initial model preparation.
Basic chemical calculations for initial model preparation.
Choosing a modeling strategy for given problem.
Interpretation of molecular modeling results and comparison with experimental data.
Molecular modeling of intercalates (practical exercise).
Molecular modeling of miscibility of selected substances (practical exercise).
Molecular modeling of small molecule sorption (practical exercise).
Molecular modeling of nanoparticles on inorganic substrate (practical exercise).
Simulation of X-ray diffraction of inorganic and organic structures (practical exercises).
Simulation of infrared spectra of selected substances (practical exercise).