Syllabus
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
Annotation
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.