Universitetet i Tromsø - Startsida Universitetet i Tromsø - Startsida

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UiT Norges arktiske universitet
Fakturamottak
Postboks 6050 Langnes
NO-9037 Tromsø


Organisasjonsnummer
970 422 528

Theoretical Chemistry group

The current research is focused both on the development of new computational methods as well as the application of these methods to relevant chemical problems.

Current activities focus on:

  1. the development of computational methodology to calculate new molecular properties, in particular involving geometric or magnetic perturbations. Current focus has been on non-relativistic methods, but extensions to a relativistic framework are planned. Care is taken so that the methodologies developed can be applied to large molecules;
  2. the study of medium effects on different molecular properties with an emphasis on nonlinear optical properties. The group is particularly concerned with liquids-but extensions to more complex environments such as interfaces have been initiated-through continuum models and QM/MM methods;
  3. the development of new computational methodology for determining wave functions and densities using wavelets;
  4. highly accurate studies of molecular properties using high-level coupled-cluster methods;
  5. the application and development of computational methods to study biological catalysis and ligand-receptor interactions.

In late 2006 the group has been awarded the coordination of the Center for Theoretical and Computational Chemistry (CTCC), a Center of Excellence, where also the inorganic- and materials chemistry group, as well as researchers from the Physics and the Mathematics Departments and the Chemistry Department of the University of Oslo participates. The CTCC has started its activities in July 2007 and it is now fully operational. Master and PhD students are involved in the activities of the centre.

There are three faculty members in the group:

 Kenneth Ruud  Luca Frediani Bjørn Olav Brandsdal 

 Professor

Kenneth Ruud

Associate professor

Luca Frediani

 Associate professor

Bjørn O. Brandsdal

 

 

Ansvarlig for siden: Arne O. Smalås
Sist endret: 14.11.2012


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UiT Norges arktiske universitet - UiT The Arctic University of Norway - UiT Norgga árktalaš universitehta. N-9019 Tromsø - Tlf.: +47 77 64 40 00 - E-post: postmottak@uit.no