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NMR Spectra Simulation - NFPL201

Title:	Simulace NMR spekter
Guaranteed by:	Department of Low Temperature Physics (32-KFNT)
Faculty:	Faculty of Mathematics and Physics
Actual:	from 2020
Semester:	both
E-Credits:	3
Hours per week, examination:	1/1, C+Ex [HT]
Capacity:	unlimited
Min. number of students:	unlimited
4EU+:	no
Virtual mobility / capacity:	no
State of the course:	taught
Language:	Czech
Teaching methods:	full-time
Teaching methods:	full-time
Note:	you can enroll for the course in winter and in summer semester

Guarantor:	doc. RNDr. Vojtěch Chlan, Ph.D. Mgr. Pavel Srb, Ph.D.

Opinion survey results Examination dates WS schedule SS schedule Noticeboard

Annotation -

Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (14.05.2019)

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.

Aim of the course -

Last update: T_KFNT (20.05.2010)

Practical overview of theoretical and semiempirical methods used as a tool complementary to experimental NMR spectroscopy

Course completion requirements - Czech

Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (12.06.2019)

Zkouška probíhá ústní formou. Požadavky ke zkoušce odpovídejí sylabu předmětu v rozsahu, který byl prezentován na přednášce.

Literature -

Last update: T_KFNT (20.05.2010)

Levitt, M. H.: Spin Dynamics; Basics of Nuclear Magnetic Resonance, John Wiley & Sons, Chichester, 2001

Syllabus -

Last update: T_KFNT (20.05.2010)

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