Computational Chemistry   (112H2)

Academic year:

2023/2024.

Attendance requirements:

231H2

ECTS:

7

Study level:

Study program:

Teachers:

Snežana D. Zarić, Ph.D.
full professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Miloš K. Milčić, Ph.D.
associate professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Assistant:

Dušan P. Malenov, Ph.D.
assistant professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Hours of instruction:

Weekly: four hours of lectures + three hours of exercises (4+3+0)

Goals:

Computation chemistry has become a very important field of chemistry, and its importance is increasing further with the development of computers. Many problems which cannot be solved by experimental methods can be solved by using computers, while a large amount of information and many solutions are obtained more easily and cheaply by using computers.

Outcome:

Within this course students are expected to learn: various methods of molecular modeling, the basics of chemical informatics and which problems in chemistry can be solved by using informatics approach.

Teaching methods:

Lectures, theoretical/calculation exercises.

Extracurricular activities:

—

Coursebooks:

• Andrew R. Leach: Molecular Modeling - principles and applications

Additional material:

—

Lectures:

0 points (4 hours a week)

Syllabus:

1. The concept of computational chemistry. History of informatics.
2. Programming languages.
3. Computational methods in chemistry.
4. Molecular mechanics - potential energy functions.
5. Molecular mechanics - force field.
6. Calculating geometry of molecules, geometry optimization.
7. Quantum mechanics-based methods.
8. Ab initio methods.
9. DFT methods.
10. Comparison of ab initio and DFT methods.
11. Conformational analysis.
12. Molecular dynamics.
13. Molecular recognition, electrostatic potential surface.
14. Chemical informatics.
15. Correlating molecular structure and molecular behavior of substances.

Exercises:

20 points (3 hours a week)

Syllabus:

Molecular mechanics, methodology of molecular mechanics, potential energy functions, optimization algorithms, geometry optimization of a larger number of molecules, conformational analysis of various molecules. Ab initio methods, application of programs which are based on ab initio methods. DFT methods and corresponding programs. Application of ab initio and DFT methods for solving problems in chemistry. Fundamentals of programming, algorithm, designing programs which are used to solve some problems in chemistry. Using chemical informatics methods. Using data banks.

Colloquia:

20 points

Written exam:

60 points