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Computer design and modelling of new materials

Program: 
Chemistry
ECTS: 
3
Lecturer: 
Prof. Zdzisław Latajka
Type: 
Optional
Level: 
Medium
Lecture
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Laboratory
Number of hours: 
1h X 15 weeks = 15 hours (1 semester)
Objective: 

Knowledge of molecular modeling methods formulated on base of advanced quantum chemistry methods, stochastic and molecular dynamics methods.

Assessment: 

Lecture: exam written or oral.
Laboratory: permanent evaluation – projects and practical exercises in computer laboratory, final report.

Prerequisites: 

The courses on mathematics, physics and quantum chemistry should be already credited.

Contents: 

General aspects of molecular modelling. Molecular mechanics (MM) methods – formulations, approximations and application to biological and nano systems. Short description of advanced quantum chemical methods: the Hartree-Fock method, semiempirical methods, ab initio methods, basis sets used in ab initio calculations, post-HF methods like MPn, CI and CC. Methods formulated on base on density functional theory (DFT). Prediction of molecular properties important to design of new materials. The Born-Oppenheimer approximation and potential energy surface (PES). Energy minimization and related methods for exploring the PES – determination stable structures, transition state structures and reaction pathways. Genetic algorithms. Quantum chemical topology methods for analysis of the chemical bond nature: Atoms in Molecules (AIM) and Electron Localization Function (ELF). Calculations of excited states – CI and DTDFT methods (structure and properties). Theory of intermolecular interactions – energy decomposition analysis. Modelling of new materials on base of fullerenes and graphene. Design of new medical drugs – QSAR approach.