| Course title | Modeling of Stucture and Properties of Organic Compounds |
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| Course code | UOCHT/C800 |
| Organizational form of instruction | Lecture + Seminary |
| Level of course | Master |
| Year of study | not specified |
| Semester | Winter |
| Number of ECTS credits | 4 |
| Language of instruction | Czech |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
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| Course content |
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1. week basics of computational chemistry, Schrodinger equation and aproximations enabling its solution 2. generation of molecules, coordinates, creation of input files. (ChemSketch, GaussView, ArgusLab, OpenBabel a další). Export from CCDC and PDB databases. 3.- 5. week semiempirical methods (AM1, PMx, ..), HF, post HF (MP2, CCSD, QCISD, ..) a DFT. Influence of basis set on accuracy of the results. 6. week introduction to SW Gaussian 7. week calculations of single point energies, optimalization of geometries, frequencies, orbitals and its visualization, charges, NBO 8.-11. reaction profiles, transition states (TS, QST2, QST3), excited states (ZINDO, CIS, TD-DFT, EOMCCSD), solvation (PCM, SMD, COSMO) and prediction of (IR, NMR, UV-Vis) spectra. 12.-13. molecular mechanics and other methods such as QSAR or molecular docking.
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| Learning activities and teaching methods |
| unspecified, Skills training |
| Learning outcomes |
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The aim of the subject is to teach students basic methods of computational chemistry and to be familiar with common software. The studens will be able to interpret and visualise the results.
After completing the course, the student will be able to critically evaluate the results from the literature and then independently model various chemical compounds, predict their properties and describe their reactivity. The basis is work with Gaussian software supplemented by other computer programs. |
| Prerequisites |
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Knowledge of basic organic and physical chemistry
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| Assessment methods and criteria |
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Oral examination, Self project defence
oral exam, semestral work |
| Recommended literature |
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| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester |
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