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NMR Research Group


Seminars 2002

The weekly seminar of the NMR group, held at Fridays in the spectroscopy coffee room, FY216, at 14.00, is open for everyone interested. Coffee, bakings and the latest research of the group!


8.2. Kirill Alekseev
An introduction to quantum computing: Software

22.2. Ari Korhonen
Teaching of physics in Oulu Polytechnic

1.3. Jukka Jokisaari
Mercury-199 NMR

The mercury-199 shielding tensors in methylmercury halides, MeHgX (X=Cl, Br, I), and in dimethylmercury, Me2Hg, derived experimentally by LCNMR and computationally by ZORA DFT will be discussed. Furthermore, if time allows, some remarks will be made on the mercury-199 shielding tensors in mercurous phosphates.

8.3. Petri Ingman & Ilmo Hassinen
Applications of NMR microimaging

15.3. Harri Koskela
Quantitativity and 2D NMR

5.4. Ville-Veikko Telkki
Pore size distribution in mesoporous materials as studied by NMR

12.4. Jyrki Ruohonen
Xenon hyperpolarizer unit

The constructed xenon hyperpolarizer unit and its operation will be presented.

19.4. Matti Hanni
Quantum chemical calculations of xenon NMR observables

26.4. Perttu Lantto
Breit-Pauli Hamiltonian and relativistic perturbative contributions on NMR spin-spin coupling tensors

Relativistic contributions on spin-spin coupling tensors arising from Breit-Pauli Hamiltonian are treated perturbationally with nonrelativistic reference states. Ab initio calculations employing response theory are presented for H2X (X = O, S, Se, Te) and HX (X = F, Cl, Br, I) systems.

3.5. Teemu Pennanen
About analysis of computer simulated water

17.5. Pekka Manninen
Relativistic theory and computation of NMR shieldings

NMR nuclear shieldings are very sensitive to effects of special relativity due to their strong contribution from the atomic core region where the electrons have very large velocities which are not anymore small compared to the speed of light. The basics of relativistic molecular quantum mechanics are presented and the methodology that allows the relativistic computation  of NMR parameters of molecules is outlined. Also, perturbative ab initio calculations of the one-electron relativistic contributions to nuclear shielding tensor for several molecular systems based on the Breit-Pauli Hamiltonian are previewed.

23.5. Juha Vaara
Relativistic Basis-Set-Limit Nuclear Magnetic Shielding Constants of the Rare Gases He-Rn: Absolute NMR Shielding Scale for Heavy Rare Gases

Relativistic four-component random-phase approximation calculations using the Dirac-Coulomb Hamiltonian and converged, very large Gaussian one-particle basis sets are carried out for the nuclear magnetic shielding constants of rare gas atoms He-Rn in their ground state. Discrepancies between two earlier sets of theoretical results for He-Xe are resolved. Due to electron correlation effects being negligible, absolute nuclear magnetic resonance shielding scale for the investigated elements is established. Experimental atomic beam spectroscopy procedure for verifying the current predictions is suggested.

27.9. Tuomas Koskela
Xenon adsorbed into aluminophosphates: 129Xe shielding tensor and properties of various molecular sieves

A large set of microporous aluminophosphate molecular sieves is studied with 129Xe NMR at variable loading and temperature. Asymmetric spectral components are analyzed using lineshape fittings and resulting shielding tensor parameters are compared to molecular sieve properties, such as channel dimensions and shapes.

4.10. Jukka Jokisaari
Xe NMR: Selected pieces of recent advance

An overview is made on the recent applications of Xe NMR spectroscopy. Such topics as NMR of xenon in various materials (porous solids, polymers, fullerenes), 129Xe NMR at low magnetic fields, and 131Xe quadrupole coupling will be discussed.

11.10. Harri Koskela
Applying the inverse Laplace transformation in the analysis of relaxation time measurements

18.10. The new M.Sc's (Ahola, Saunavaara, Telkki)

1.11. Anu Kantola
Deuterium NMR Spectroscopy and Field-induced Director Dynamics in Liquid Crystals

Deuterium NMR spectroscopy together with spectral simulations have been used to investigate the field-induced director dynamics in a nematic liquid crystal 5CB, confined in a slab between two electrodes. The director dynamics is studied both when turning the electric field on and turning it off.

8.11. Jani Saunavaara
Recent Progress in the Hyperpolarized Noble Gas NMR

At first a report from the group's laboratory. A quick view to the experiments performed recently and the plan for the construction of a continuous flow system for the production of hyperpolarized xenon. After that we will check some interesting publications.

15.11. Juhani Lounila
Macromolecular structure determination in dilute liquid crystals

A tunable, weak degree of macromolecular alignment with respect to a static magnetic field can be obtained in a dilute, lyotropic liquid crystalline phase. Provided the degree of solute alignment is sufficiently weak, its NMR spectrum retains the simplicity of the regular solution spectrum, but nevertheless permits measurement of dipole-dipole interactions and chemical shift anisotropies. This has proven to be extremely useful in biomolecular structural studies. A review on various aspects of this area of research is given.

22.11. Teemu Pennanen
About computational physics

13.12. Ville-Veikko Telkki



Seminars 2002

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