Information for foreign students


UNIWERSITY OF WARSAW

1 Pasteura Str., 02-093 Warsaw, Poland, phone: +48 (0)22 822 02 11

62


Subject

Theoretical Chemistry A'
- for Bioanalitics


No / course unit code


Semester

1M

Type of course

Computer Laboratory


Teaching hours
 per semester    per week

45      3

ECTS credits

4.5


Lecturer:

Dr. hab. Tatiana Korona
Room: 536     Phone extn.: 207     email: tatiana.korona@chem.uw.edu.pl

Teaching Division:

Theoretical Chemistry and Crystallography

Educational and
professional goals:

After completing this course a student should have basic skills of a usage of standard quantum chemistry codes and to understand the possibilities of its utilization for solving selected chemical and physicochemical problems.

Course description:

Computer exercises: a comparison of the accuracy and the effectiveness of various methods of quantum chemistry (HF, MP2, CCSD(T), DFT) applied to atomization energies, ionization potentials, electron attachment energies, equilibrium geometries, electron densities (and multipole moments) of molecules; the calculation of intermolecular interaction energies; the calculation of enthalpies of chemical reactions; the investigation of reaction paths – a connection with the kinetics within transition state theory; the prediction of spectral characteristics; the investigation of correlations between a structure of biologically important molecules and their physicochemical properties.

Required background:


Basic knowledge of physical chemistry and quantum chemistry (on the Bachelor level)

Form of assessment:


xx

Remarks:

Basic knowledge of physical chemistry and quantum chemistry (on the Bachelor level)