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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 advanced molecular modelling methods, ability of application presented metod for modelling new materials
Acquired Knowledge
Student:
• Is possession of knowledge in the scope of molecular modelling and methods of molecular modelling.
• Is in possession of general knowledge of current development directions in molecular modelling methods.
• Is able to use molecular modelling methods in study of molecular properties of systems.
Acquired Skills
Student:
• Is able to asses results of theoretical computations in critical way.
• Is able to present results of molecular modelling in a written and oral form in English.

Assessment: 

Lecture: exam (written, possibility to correct the mark on oral exam)
Laboratory: permanent evaluation, final report.

Prerequisites: 

The courses on mathematics, physical chemistry, quantum chemistry, molecular modelling should be already credited.

Contents: 

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. Molecular dynamics simulation methods - classical and ab initio. Dissipative particle dynamics. Monte Carlo simulation methods. Modelling of solid state. Protein structure prediction and modeling of protein folding. Molecular docking. Quantitative structure - activity relationship.