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  • Please note that in July the office hours will be like following:

    Monday, Tuesday, Thursday, Friday 9am-1pm

    Wednesday closed

    Sorry for all inconveniences.

  • Due to the renovation of the room 109, the International Office - (only the staff from the room 109) will be relocated to the room 320 (3rd floor, Institute of Geography)

    The office (room 109) will be closed during its removal on the 5 - 6th July. In urgant cases during those two days please visit our colleagues in the room 36 (ground floor).

    We apologise for any inconvenience.

Molecular modelling

Program: 
Chemistry
ECTS: 
11
Lecturer: 
Prof. Zdzisław Latajka
Type: 
Compulsory
Level: 
Medium
Lecture
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Laboratory
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Seminar
Number of hours: 
1h X 15 weeks = 15 hours (1 semester)
Objective: 

Knowledge of fundamental molecular modelling methods, ability of application presented method for molecular systems

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.
Acquired Skills
Student:
• Is able to use molecular modelling methods in study of molecular properties of systems.
• 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)
Computer laboratory: permanent evaluation, final report.
Seminar: individual presentation.

Prerequisites: 

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

Contents: 

Molecular mechanics methods, presentation of different force fields. Theoretical backgrounds of quantum chemical methods: the Hartree-Fock method, semiempirical methods, ab initio SCF methods, basis functions, electron correlation methods (MPn, CI and CC), theory functional methods. Methods of optimization of geometrical structures of chemical systems (stationary points of the potential energy surface, localization of transition states). Modelling of chemical reactions.

Modelling of structures and properties of molecular systems in gas phase and in solvents (supermolecular model and continuum models of environment). Theory of molecular interactions - interpretation on base of perturbation theory and supermolecular approach. Hybrid methods (QM/MM and ONIOM methods). Application of quantum chemical methods in molecular spectroscopy. Monte Carlo methods - fundamentals and application to chemical systems. Molecular dynamics methods (classical and ab initio) - fundamentals and application to chemical systems.