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Overview of methods for NMR spectra and experiment simulation. Software for prediction of chemical shifts of different chemical functional moieties, application to spectra of small organic molecules in solution. Methods for spectra simulation of macromolecules. Ab initio method for determination of hyperfine parameters in magnetic materials;
simulation and interpretation of spectra. Calculation of EFG in solids. Practical exercises will demonstrate application of described methods. For 1st -2nd year of Mgr. and PGDS.
Last update: Chlan Vojtěch, doc. RNDr., Ph.D. (14.05.2019)
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Practical overview of theoretical and semiempirical methods used as a tool complementary to experimental NMR spectroscopy Last update: T_KFNT (20.05.2010)
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Zkouška probíhá ústní formou. Požadavky ke zkoušce odpovídejí sylabu předmětu v rozsahu, který byl prezentován na přednášce. Last update: Chlan Vojtěch, doc. RNDr., Ph.D. (12.06.2019)
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Levitt, M. H.: Spin Dynamics; Basics of Nuclear Magnetic Resonance, John Wiley & Sons, Chichester, 2001 Last update: T_KFNT (20.05.2010)
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Fundamental characteristics of NMR experiments and spectra Comparison of experimental and calculation approaches Principles of solution NMR spectra prediction Introduction to quantum mechanical calculations of NMR parameters Application of ab initio methods to small organic molecules. Ab inition methods for calculation of electronic structure of magnetic materials Interpretation of NMR spectra of magnetics Last update: T_KFNT (20.05.2010)
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