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Lecturer(s)
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Rouchal Michal, doc. Ing. Ph.D.
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Janovský Petr, Ing. Ph.D.
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Course content
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Week 1 - Introduction to the issue, familiarization with the organization and conditions for successful completion of the course; work with citation databases (WoS, Scopus) Week 2 - Database of chemical reactions (SciFinder, Reaxys) Week 3 - Editor of chemical equations (ChemDraw) - familiarization with the software Week 4 - Editor of chemical equations (ChemDraw) - writing simple formulas of organic compounds Week 5 - Editor of chemical equations (ChemDraw) - writing the structure of more complex chemical compounds Week 6 - Working with the editor of chemical equations (ChemDraw) - writing reaction mechanisms and reaction schemes Week 7 - Introduction to the basics of molecular modeling, creation of 3D structures Week 8 - Fundamentals of molecular mechanics Week 9 - Optimization of geometries, search for conformers Week 10 - Area of potential energy Week 11 - Creation of molecular surfaces, electrostatic potential maps Week 12 - Work with software for evaluating NMR spectra Week 13 - Work with software for evaluating NMR spectra Week 14 - Processing of the final test
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Learning activities and teaching methods
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Exercises on PC, Practice exercises
- Preparation for course credit
- 60 hours per semester
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| learning outcomes |
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| Knowledge |
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| basic citation databases used in research and development |
| basic citation databases used in research and development |
| software for editing chemical formulas |
| software for editing chemical formulas |
| basic database for searching chemical reactions and physico-chemical properties of chemical compounds |
| basic database for searching chemical reactions and physico-chemical properties of chemical compounds |
| basic types of software used for evaluating the spectral characteristics of chemical compounds |
| basic types of software used for evaluating the spectral characteristics of chemical compounds |
| from the field of optimization of the structure of chemical compounds and basic principles of molecular modeling |
| from the field of optimization of the structure of chemical compounds and basic principles of molecular modeling |
| Skills |
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| independently use basic citation databases (Web of Science, Scopus) |
| independently use basic citation databases (Web of Science, Scopus) |
| independently use databases for searching and planning chemical reactions (Reaxys, SciFinder) |
| independently use databases for searching and planning chemical reactions (Reaxys, SciFinder) |
| advanced application of the chemical formula editors for the illustration of organic compouds structural formula |
| advanced application of the chemical formula editors for the illustration of organic compouds structural formula |
| use software to evaluate of data obtained by nuclear magnetic resonance |
| use software to evaluate of data obtained by nuclear magnetic resonance |
| independently optimize the structure of organic compounds |
| independently optimize the structure of organic compounds |
| use the chemical formula editor to represent chemical reactions and their mechanism |
| use the chemical formula editor to represent chemical reactions and their mechanism |
| teaching methods |
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| Knowledge |
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| Demonstration |
| Demonstration |
| Monologic (Exposition, lecture, briefing) |
| Monologic (Exposition, lecture, briefing) |
| Skills |
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| Exercises on PC |
| Exercises on PC |
| Practice exercises |
| Practice exercises |
| assessment methods |
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| Knowledge |
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| Analysis of works made by the student (Technical products) |
| Analysis of works made by the student (Technical products) |
| Grade (Using a grade system) |
| Grade (Using a grade system) |
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Recommended literature
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Manuály a příručky k příslušnému softwaru, dle konkrétní náplně semináře..
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Manuály a příručky k příslušnému softwaru, dle konkrétní náplně semináře..
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