Seminars 2011

The weekly seminar of the NMR group, held at Fridays in the spectroscopy coffee room, Tä 219, at 14.00, is open for everyone interested. Coffee, bakings and the latest research of the group! Welcome!

28.01. Anu Kantola
An upgrade of the NMR Laboratory

04.02. general discussions

11.02. Juho Roukala
Perturbational calculations of relativistic NMR shielding of heavy metals

18.02. Mika Ala-Korpela
Serum NMR metabonomics in the epidemiology of vascular diseases from biomarkers to multiomics approaches

25.02. Juhani Lounila
Rotating biaxial liquid crystals revisited

04.03. Jukka Jokisaari
A Holy Grail of liquid-crystal science has at last been found, has it?

18.03. Ville-Veikko Telkki
Diffusion in biaxial liquid crystals

25.03. CSC 40 vuotta -seminaari Oulun yliopistossa
more details

08.04. Jarkko Vahakangas
NMR-parameters for chemically modified graphenes by means of two different basis set paradigms

15.04. Jouni Karjalainen
Selected topics on building simulation software for liquid crystals

Abstract:
I will review the current development phase of the so far untitled Monte Carlo molecular simulation software for a coarse-grained liquid crystal model and the included tools. Some topics addressed will be the software's support for different molecular models, future extensions, performance and what are the pros and cons of in-house development of scientific software. Also some practicalities, like development strategies, tools and libraries will be introduced briefly.

29.04. Matti Hanni
Nuclear spin relaxation due to chemical shift anisotropy in gaseous xenon

Abstract:
The nuclear spin relaxation times due to chemical shift anisotropy (CSA) of monoatomic gaseous xenon are computed from first principles using molecular dynamics simulations combined with pairwise additive approximation for the nuclear shielding tensor. The results are in excellent agreement with the experimental findings. The underlying physics is checked both for the Xe-Xe interaction potential and for the nuclear shielding tensor in the context of CSA relaxation. In the low-density xenon gas, different molecular interactions responsible for the relaxation are identified.

06.05. Juha Vaara
Theory of nuclear magneto-optic spectroscopy

20.05. Anne Selent
Overview of my M.Sc thesis

06.06. Barbara Kirchner (University of Leipzig)
Title:
Multiple structural and dynamical behaviour of ionic liquids: A microscopic view.

Abstract:
Describing the liquid as well as the gas phase of complicated liquids such as ionic liquids (ILs) will continue to be a nontrivial task. [1] This is due to the fact that ionic liquids contain multiple aspects of structural and dynamical behaviour. The complete picture of ionic liquids forms by considering the sum of these aspects. In this presentation we will show the decomposition into different intermolecular forces in ionic liquids and the consequences of their unequal weights. [2-5] We will also present the ab-initio molecular dynamics simulations several ionic liquids systems and one ion pair at different temperatures and with different functional groups in order to explore the gas phase. Next, the classical simulations of [Bmim][Br] revealing the dynamical heterogeneity is discussed. [6] Finally, some ab initio simulations results of an IL mixture will be given.
Literature:
[1] Topics in Current Chemistry, 290, 213, (2010)
[2] Angew. Chem. Int. Ed., 41, 3639, (2008),
[3] J. Phys. Chem. A, 112 , 8430, (2008),
[4] Phys. Chem. Chem. Phys.,12 (27) 7473, (2010)
[5] J. Mol. Struct., 972 , 22, (2010)
[6] J. Phys. Chem. B, 115 (4) 693, (2011)

23.09. Marcin Selent
Little toy for teaching or maybe also useful tool? First impressions from the use of the 15MHz NMR spectrometer

07.10. Jouni Karjalainen
Some notes about controlling and monitoring pressure in constant pressure Monte Carlo simulations

14.10. Ville-Veikko Telkki
Single-scan multidimensional NMR spectroscopy

21.10. 10:00 at Anttilansali
Prof. Oleg Antzutkin (Luleå University of Technology)
Title: An overview of solid-state NMR at LTU in Chemistry of Interfaces applications
Dr Anna-Carin Larsson (Luleå University of Technology)
Title: Solid state NMR and ab-initio studies of collectors on mineral surfaces

28.10. Jiri Mares
How to use the AMOEBA polarizable forcefield with transition metal ions

4.11. Prof. Jukka Jokisaari
31P and 19 F MAS NMR of Dimercury (I) Monofluorophosphate (V), Hg2PO3F

11.11. Jarkko Vähäkangas
NMR-parameters for chemically modified graphenes

18.11. Juhani Lounila
Magic-angle spinning NMR of a coupled spin system

25.11. Michal Straka (Institute of Organic Chemistry and Biochemistry, Prague, Czech Republic)
Calculation of NMR parameters in endohedral fullerenes

13.12. 11:15 at Tä219
Prof. Ralf Ludwig (Institut fuer Chemie, Universität Rostock)
The Influence of Hydrogen Bonding on the Physical Properties of Ionic Liquids

16.12. 11:15 at Tä219
Prof. Juha Vaara
Update on nuclear magneto-optic spectroscopy