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News & upcoming events |
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Seminar: Kevin Webb, Purdue University.
Thu June 17, 14.00 in our seminar room.
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Licenciate Seminar Fuming Ying: Application and Development of Quantum Chemical Methods. Density Functional Theory and Valence Bond Theory.
Mon June 14, 14:00, FD41
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Dissertation Hao Ren: First principles simulations of electron transport at the molecule-solid interface
Thu June 10, 10:00, FB54
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Dissertation Hui Cao:
Wed June 9, 10:00, FD41
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Dissertation Ke Zhao: Theoretical Study on Nonlinear Optical Properties of Organic Chromophores in Solutions
Mon June 7, 10:00, FA31
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Award!Professor Yi Luo is the recipient of Sweden's most prestigous award Göran Gustafsson priset.
Congratulations Luo!
More information at kva.se
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Award Na Lin is the recipient of the "Inga
Fischer-Hjalmars Award for Outstanding Thesis in Theoretical Chemistry
2009. Awarded by the Division of Theoretical Chemistry of the Swedish
Chemical Society"
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10 years anniversary |
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Department of Theoretical Chemistry is celebrating 10 years anniversary!
It is now 10 years since Prof. Hans Ågren was installed as a professor here at KTH and the department was formed.
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Project of the month
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Protein Adsorption onto Hydroxylated TiO2 Surfaces
Protein adsorption onto implant surfaces is of great importance for the regulation of implant bioactivity. Surface modification is a promising way in the molecular design of biocompatible materials against nonspecific adsorption of proteins. In this project we focus on the different behaviour of protein adsorption on hydroxylated and nonhydroxylated rutile TiO2 (110) surfaces through molecular dynamics simulations...
» read more »
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Highlight Paper |
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The Mechanism of Iridium(III) Catalyzed CO2 Hydrogenation
We have studied the mechanism of the iridium(III) catalyzed hydrogenation of CO2 in aqueous base. The reaction was reported by Nozaki and co-workers in 2009 and showed an extraordinary turnover number (TON) and turnover frequency (TOF). Hydrogenation of carbon
» read more »
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The department of Theoretical Chemistry was established at KTH in 1999. We
are located at the Albanova University Center
- please come and see us! Our work is computer based, and
consists mostly of the modeling of microscopic systems - that is we use mathematical
models to simulate such systems in order to describe their properties, spectra
and reactions. This could mean a molecule, a cluster, a polymer, a segment of
a protein, a functional center in an enzyme, or a species which is dissolved in
a solvent or adsorbed on a surface. The modelling is mostly, but not always, based
on theories related to quantum mechanics. We have common projects among ourselves
and with other biologists, chemists and physicists, here and elsewhere. We are
also involved in teaching and seminars. If you want to learn more about us just
click the areas above!
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