Basic concepts, Objects and methods of molecular modeling, Potential energy surface, Molecular mechanics, Quantum mechanical methods, HF method, Basis sets, Semiempirical methods, Geometry optimization, Reaction path and transition structure, Conformational analysis, Qualitative MO theory, Population analysis, Electron correlation, Advanced ab-initio methods, DFT, Isodesmic reactions, Solvation, Simulation of macroscopic systems, Molecular docking.
EXPECTED COMPETENCES TO BE ACQUIRED:
Students will be able to
- state and compare the basic methods of calculations of energies of molecular systems,
- explain the basic ideas of molecular mechanics methods,
- explain the basic ideas of the Hartree-Focks theory,
- explain the basic ideas of the density functional theory (DFT),
- locate and characterize stationary points on potential energy surface,
- conduct different wave function analyses,
- conduct calculations of solvation effects,
- calculate various types of molecular spectra,
- work with the most common computational chemistry programs.
- A. R. Leach, Molecular Modelling, Principles and Applications, 2. izdanje, Longman, 2001.
- C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, 2. izdanje, Wiley, 2004.
- F. Jensen, Introduction to Computational Chemistry, 2. izdanje, Wiley, 2007.
- W. J. Hehre, L. D. Burke, A. J. Shusterman, W. W. Huang, A Laboratory Book of Computational Organic Chemistry, Wavefunction, Inc. 1998.