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Lecturer(s)
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Berka Karel, prof. RNDr. Ph.D.
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Hobza Pavel, prof. Ing. DrSc.
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Course content
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The course is initiated with the Hartree-Fock method and is then extended to the methods involving electron correlation. The emphasis is also given on the base functions. Then there are in short also discussed methods of density functionality. In the next step the lecture is aimed mainly on the applications and some selected parts and problem of quantum-chemical method. The attention is also paid to the quantum chemistry aimed on the problematic of biomolecules. - HF methods I. - HF methods II. Methods involving electron correlation - basis set, DFT methods, Analysis of wave function, hyper-area of potential energy and calculations of molecule characteristics, comparison of the method qualities, statistical mechanics, covalent and non-covalent interactions - standard and non-standard hydrogen bonds - structure and dynamics of nucleic base couples, the role of stack interactions in the course of double helix stabilisation, structure and energetic of amino acid couples, the task of non-specific disperse interactions in the protein stabilisation - electron excited (single and triple) states of nucleic acid bases and couples of nucleic acid bases
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Learning activities and teaching methods
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Monologic Lecture(Interpretation, Training)
- Preparation for the Exam
- 0 hours per semester
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Learning outcomes
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The lectures are aimed on the detailed discussion of methods and computer possibilities within nowadays quantum chemistry.
ability to associate information, explain environmental aspects in the state administration, solve problems
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Prerequisites
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unspecified
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Assessment methods and criteria
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Oral exam
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Recommended literature
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Methiu H. (2006). Physical Chemistry: Quantum Mechanics. Garland Science.
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Polák R., Zahradník R. (1989). Kvantová chemie. Academia, Praha.
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Skála J. (1998). Kvantová teorie molekul. Karolinum, Praha.
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