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NMR Research Group
Seminars

 

Seminars 2004

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!

 

6.2. Jukka Jokisaari
NMR and MRI by remote detection

Abstract:
The idea behind the remote detection method and the possible applications are introduced.

13.2. Sampo Mattila
Computational (bio) NMR on friday the 13th

20.2. Nanna Alho
Coupling constants of biomolecules (in oriented media)

5.3. Perttu Lantto
RELATIVISTIC HEAVY ATOM EFFECT IN HEAVY ATOM (HAHA) SHIELDING IN GROUP-14 AND -15 HYDRIDES

Abstract:
The effects of relativity has to be taken into account in theoretical calculations of NMR observables, such as nuclear shielding tensors, already for fairly light elements. The heavy atom effect on the shielding of the heavy atom itself (HAHA) is due to many reasons, particularly the ``active'' second-order cross-term of the Fermi contact interaction and the kinetic energy correction to the spin-Zeeman interaction (FC/SZ-KE). In the talk, the molecular orbital origin of the HAHA effect is discussed.

12.3. Tuomas Koskela
Studies of microporous materials with continuous flow hyperpolarized 129Xe MAS NMR

Abstract:
Recent advances in the field of indirect structure research of microporous materials with HP Xe NMR are briefly presented.

2.4. Jani Saunavaara
Continuous-flow Xenon Hyperpolarizer

Abstract:
Basics of the Spin-Exchange Optical Pumping method and introduction of the new continuous-flow hyperpolarizer system.

16.4. Hannu Luukinen
NMRsim and multiple quantum filtered spectra of unknown compound

23.4. Juhani Lounila
Biaxial liquid crystals

Abstract:
In the usual uniaxial nematic liquid crystals the molecules are orientationally disordered with respect to their short axes. Two reports in the 9 April Physical Review Letters indicate that the molecules of a recently developed material align in not one but two directions. The results culminate a decades-long search for such a thermotropic biaxial nematic liquid crystal. The properties of biaxial liquid crystals and their use as orienting solvents in NMR is discussed in the seminar talk.

7.5. Ville Telkki
Determination of Pore Size Distribution by NMR-spectroscopy

14.5. Anu Kantola
THE USE OF DEUTERIUM NMR AND SPECTRAL SIMULATIONS TO STUDY RAPID FIELD-INDUCED DIRECTOR DYNAMICS IN LIQUID CRYSTALS

Abstract:
Deuterium NMR can be utilised to obtain information about the response time of the LC director to external electric and magnetic fields. It can be studied by changing the director orientation via the application of an external field and observing the time dependence of the angle between the director and the field.
In the talk the theory describing the experiments as well as results from deuterium NMR spectroscopy and spectral simulations for a nematic liquid crystal 5CB-d2 are presented.

21.5. Teemu Pennanen
Theoretical shielding and quadrupole coupling tensors in liquid and gaseous state water

Abstract:
Water is the most important substance on Earth. Research done with it is always worthwhile, partly because its importance and partly due to the unability to predict all its properties from the microscopic description.
The presentation involves modelling the solvent effect of the surrounding water molecules on NMR-tensors of a single water molecule, in the liquid. The methodology of the approach as well as the results of the calculations of the various NMR-properties are presented and discussed.

24.9. Susanna Ahola
Dynamic NMR Microscopy: Method Developments and Application to a Chemical Microreactor

1.10. Antonio Rizzo
Birefringences - a challenge for both theory and experiment

Abstract:
The phenomenon of birefringence, the anisotropy of the refractive index induced in light when it impinges on matter subject to generally spatially inhomogeneous, electric and/or magnetic induction fields, is discussed. It is shown how the subject presents challenges for theory, computation and experiment. Examples are given for the Cotton-Mouton and Buckingham effects, and for magnetochiral, Jones and magneto-electric birefringences.

8.10. Jukka Jokisaari
NMR of wine

Abstract:
NMR has been used already for quite a long time to investigate, for example, the origin of wine. Recently a method to study full intact wine bottles was proposed. An overview is made about the basics and current situation in wine studies by NMR.

15.10. Lauri Halonen
Recent advances in experimental, theoretical and computational studies of molecular overtone states

Abstract:
A cavity ring-down spectroscopic experiment, where a continious wave titanium:sapphire ring-laser is locked to a high-finesse build-up cavity, is described. The feedback system uses the Pound-Drewer-Hall locking technique and it results in laser linewidths smaller than 1 kHz and intracavity powers up to 500 W. A mathematical theory called geometric algebra is used to derive molecular vibration-rotation Hamiltonians in arbitrary molecule-fixed axis systems. This theory is applied to ammonia, where vibrational energies have been computed variationally with an exact kinetic energy operator and a potential energy surface produced by state-of-the-art electronic structure calculation methods (r12 and high-order coupled cluster techniques).

29.10. Juhani Lounila
Application of geometric algebra to NMR

Abstract:
Geometric algebra, pioneered by W. K. Clifford in 1878, integrates different algebraic systems such as vector, tensor, matrix and complex algebra in a coherent mathematical language, which retains the advantages of each of these subalgebras, but also possesses powerful new capabilities. In the seminar talk, the basics of geometric algebra and its application to NMR are discussed.

5.11. Teemu Pennanen
Models for Water in Simulations

Abstract:
Water is essential compound for all life forms. Besides it's general importance, it's physical interest has to do with it's extraordinary thermodynamic properties. Simulations, in which water is described by a microscopic molecular model, aim at producing water's macroscopic properties. So far, no water model has produced all properties with sufficient accuracy. The seminar talk will present historical and current water models used in simulations. The various simplifications/approximations inherent in water models and their justification will be discussed.

12.11. Igor Moudrakovski
129Xe NMR studies of porous organic materials

Abstract:
129Xe NMR has been used to study the void spaces in amphiphilic calixarenes-based solid lipid nanoparticles and nanoporous dipeptides. The site distribution and accessibility of porous spaces in the calixarenes were tested as a function of lipid chain length. The study illustrates that host cavities in as-prepared materials are increasingly occluded by the lipid chain for compounds with chain lengths from C6 to C12 and are almost completely occluded for C14 and C16 chain lengths. 129Xe NMR in isomeric dipeptides, L-Val-L-Ala (VA) and its retroanalog L-Ala-L-Val (AV), has been studied over a range of different Xe occupancies. The NMR lineshapes distinguish between the VA and AV nanochannels, indicating the sensitivity of the Xe chemical shift tensor to small differences in structure.

 

 

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