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NMR Research Group
Seminars

 

Seminars 2008

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! Welcome!

 

1.2. Perttu Lantto
Different physical effects on Xe chemical shift inside cavities: Xe@C60

Abstract:
The main contributing physical effects are included intheoretical computations of 129Xe chemical shift in endohedral Xe@C60. The ultimate goal is to model real experimental conditions of the system and produce the right results for the right reason. The systematic treatment of relativistic effects, electron correlation, the temperature-dependent dynamics, and solvent effects enables development of a physically justified methodological model for calculations of endohedral Xe inside confined systems.

8.2. Kari Laasonen
Hiilinanoputkikatalyysin mallinnus

Abstract:
Hiilinanoputket kasvavat jonkin katalyytin avulla. Usein katalyysi on metallipinta, mutta aerosolitekniikkaa hyväksikäyttäen on mahdollista kasvattaa nanoputkia muutaman nanometrin kokoisten metalliklusterien avulla. Hiililähteenä voidaan käyttää mm. CO:ta. Olemme mallintaneet rautaklusteria 55:llä atomilla (halkaisija 1 nm) ja tutkineet CO, C, O ja H2 molekyyleja klusterin pinnalla sekä H2 ja CO hajoamista klusterilla.

15.2. Juhani Lounila
Investigating biaxial liquid crystals

22.2. Sampo Mattila
1H,1H couplings in sucrose. How many long range couplings there is and what are the coupling constants.

29.2. Jukka Jokisaari
Ordering in the uniaxial and biaxial nematic mesophases of rapidly spinning samples

Abstract:
Following the treatment by Teeäär et al. the average susceptibility tensors for uniaxial and biaxial nematic liquid crystals in rapidly spinning rotors (with spinning axis at an arbitrary angle with respect to the external magnetic field) will be discussed. The average energy of the induced magnetic moment in the external magnetic field makes feasible the determination of the ordering of the nematic phases.

7.3. Ville-Veikko Telkki
Diffusion of Fluids inside Wood Cells as Studied by q-Space Imaging and Position Exchange Spectroscopy

17.3. (Monday) Louis Bouchard (from UC Berkeley)
Low-field NMR in reduced geometries, with applications to biomedicine and chemistry

Abstract:
There are strong incentives for developing universal NMR and MRI sensors operating in low magnetic fields, including reduced cost, smaller sizes, portability, increased T1 contrast and imaging through metallic objects. I shall present novel theory, instrumentation and methodologies for MRI in zero to very low magnetic fields, with particular attention to the presence of strong gradient quadrupole fields and inhomogeneous fields. I will also discuss the development of novel nanoparticle contrast agents for molecular and cellular imaging as well as novel approaches to gas-phase imaging using parahydrogen, with applications to microfluidic heterogeneous catalysis and the study of chemical reactions.

28.3. Nanna Alho
Protein NMR structures - How to detect errors?

Abstract:
The seminar will be based on an interesting article found at Journal of Biomolecular NMR webpage. The authors (Eduardo Saccenti and Antonio Rosato) are considering the evaluation of the quality of NMR structures. They have been examined various tools for assessment of structural quality and are presenting the extent of the applicability of these tools to detect the flaws in NMR structures.

4.4. Jouni Karjalainen
Phenomena found in simulations of liquid crystals in confined geometries

Abstract:
Behaviour of liquid crystals in confined geometries may differ significantly from bulk liquid crystals. Simulations have shown that a restricting geometry induces changes in phase transition temperatures, orientation of the director and the structure of the liquid crystal compared to a corresponding bulk system. A short review and discussion of the phenomena found in simulations of liquid crystals in confined geometries is presented.

11.4. Anu Kantola
Magnetic resonance spectroscopy of paramagnetic materials

Abstract:
The aim of the seminar is to give a short introduction to the theory and applications of the magnetic resonance spectroscopy of molecules containing paramagnetic atoms.

18.4. Henri Tervonen
Freezing phenomena of water in concrete as studied by NMR cryoporometry

Abstract:
Basic aspects of the theory and the used methods will be discussed. Furthermore, the latest results will be presented.

25.4. Päivi Kekkonen
Physical Properties of Pinus Sylvestris Pine Wood studied by Diffusion NMR

Abstract:
Physical dimensions of the lumens in tracheid cells of Pinus Sylvestris pine wood have been determined using two distinct methods utilizing NMR diffusion measurements. These methods, here referred to as q- and D-method, both utilize PGSTE measurements. The lumen dimensions in three orthogonal directions can be resolved using two probe materials with different properties, water and methane, absorbed in pine wood samples. Also observed was the progress of the water absorbtion into the wood sample over time. Repeating the measurements with an interval of few months also enables determination of reciprocal proportion of water absorbed in lumens and resin canals of the pine wood giving information of these structures in examined directions.

9.5. Matti Hanni
Pairwise additive approximation in xenon clusters, part 2

Abstract:
NMR results obtained with different pairwise additive approximations are discussed and compared to QC results.

16.5. Jani Saunavaara
MRI of the Lung

Abstract:
Lungs are often considered to be an empty space in magnetic resonance imaging. However, modern MRI techniques can change this way of thinking.

23.5. Pekka Tallavaara
Characterization of liquid crystals in porous materials by means of NMR of probe atoms and molecules

The public defence of a doctoral thesis

6.6. Pekka Manninen, CSC, the Finnish IT center for science
High performance computational molecular science

Abstract:
In this talk I will review the services and resources provided by CSC that are relevant for molecular scientists and can offer added value for research in the field. The focus is on cutting-edge high performance computing, as the flagship supercomputer of CSC, Louhi, will reach its full glory during this summer. The 100 TFlop/s peak performance and especially the very impressive sustained performance enables simulation and computational characterization of matter and molecules in a level of detail that is never experienced before in Finland. I will also discuss some tips and tricks for efficient utilization of Louhi.

12.9. Jukka Jokisaari
Origin and meaning of the cross-peaks in the 13C 2D EXSY spectra of 13CH3I

26.9. Ville Telkki
The effect of thermal modification on the structure of wood observed by time-of-flight remote detection MRI of hyperpolarized xenon

10.10. Juhani Lounila
Spin-lattice relaxation of inert gases in porous materials: the denouement

24.10. Perttu Lantto
Xe chemical shift in carbon nanotubes

31.10. Nanna Alho
In-cell NMR spectroscopy

07.11. Jouni Karjalainen
Order parameters of Gay-Berne model liquid crystal in a cylindrical nanocavity

14.11. Matti Hanni
Pairwise additivity in NMR parameters of atomic xenon

Abstract:
Pairwise additive approximation is utilized for the NMR parameters of atomic xenon clusters. The basic information on different pairwise additive approximations is outlined and results for the NMR parameters are presented.

21.11. Anu Kantola
Shieding tensors in methyl halides

28.11. Henri Tervonen
Freezing phenomena of water in concrete as studied by NMR cryoporometry and relaxometry

05.12. Teemu S. Pennanen
NMR property surfaces of water dimer in different geometries

Abstract:
Calculated NMR properties (shielding constants and anisotropies, NQCCs and J couplings) for water dimer are monitored as dimer's geometry is systematically changed, resulting in "NMR property surfaces". Talk reviews the results presented in earlier talk and discusses some newly collected data.

19.12. Marcin Selent
Computional studies on 129Xe NMR parameters in organic host clathrates

 

 

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