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The Centre for Theoretical and Computational Chemistry (CTCC)

Forskningssenter-bilde

Forskningssenterinfo

Deltakere

Luca Frediani
Mats Tilset
Claus Nielsen
Knut Fægri
Einar Uggerud
Trygve Ulf Helgaker
Kenneth Ruud
Inge Arvid Røeggen
Bjørn Olav Brandsdal
Tor Flå
Abhik Ghosh

Kontakt


Institutt for kjemi
9037 Tromsø
ctcc@chem.uit.no


Forskningssenterleder(e)

Kenneth Ruud

Ansvarlig enhet(er)

Beskrivelse

Centre for Theoretical and Computational Chemistry (CTCC) was established in 2007 as a Centre of Excellence by the Research Council of Norway for a period of 10 years. Led by 10 principal scientists, the Centre comprise about 50 members, in addition to visiting researchers from all over the world. The research carried out by the CTCC covers a very broad range. Theory and method development and application projects are equally emphasized at the Centre. Quantum chemistry method development will use a broad range of techniques including linear scaling and periodic boundary condition methods, multiwavelet basis functions, and subsystem optimization. Application projects cover transition metal chemistry, homogeneous and heterogeneous catalysis, bioinorganic chemistry, photochemistry, gas-phase chemistry and reaction dynamics. A number of projects will also be closely coupled with ongoing experimental work at the two Universities.

Publikasjoner

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics (2008)
Ghosh, Abhik;Gonzalez, Emmanuel;Tangen, Espen;Roos, Bjørn
Journal of Physical Chemistry A
Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models (2009)
Bast, Radovan;Thorvaldsen, Andreas johan;Ringholm, Magnus;Ruud, Kenneth
Chemical Physics


Lenker

http://www.ctcc.uit.no/ (Hjemmeside)