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News & upcoming events |
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Multiscale Modeling and Simulation in Science
A school, a scientific program and a conference in multiscale modeling.
November 2 - 28, Albanova.
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Seminar Zhijun Ning, "Novel Starburst-type Dyes for Organic
Light Emitting Diodes and Dye-sensitized Solar Cells" Friday June 12 14.00 our sem. room
http://www.theochem.kth.se/seminars/
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Seminar Prof. Wim Briels, University of Twente: "Coarse graining of slow variable in soft matter"
Wednesday May 20, 15.00, our sem. room
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Mini-workshop: spectroscopy
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Seminar Riccardo Nifosi: "Colors of Fluorescent Proteins: factors modulating excitation and emission wavelengths."
Friday May 8, 15:30-16:10, our sem. room
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Seminar Salam Mohammed: "Resonance enhanced Raman scattering from the complex
electric-dipole polarizability"
Friday May 8, 15.00, our sem. room
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Seminar Prof. Marcel Nooijen, University of Waterloo: "First principles simulations of electronic spectroscopy"
Friday May 8, 14.00, our sem. room
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Dissertation Na Lin:
"Theoretical Studies on Electronic and Vibrationally Resolved Multi-Photon Absorption and Dichroism"
Thursday May 7, 10.00, FB55
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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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Resonant Raman Software for Standoff Detection
Resonant Raman spectroscopy is a powerful technique used worldwide to probe structure and function of molecular materials and condensed matter. In the present project we have presented a generalization of the microscopic expressions connecting molecular properties and Raman scattering intensities to include conditions of electronic resonances.
» read more »
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Highlight Paper |
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Theoretical studies of angle-resolved ion yield spectra of core-to-valence transitions of acetylene Gas phase experiments cannot get information on symmetries of particular photo-excited states. Our theoretical multi-mode approach includes ab initio calculations of the potential energy surfaces of the ground and inner-shell excited states, and their transition dipole moments. The theory explains quantitatively the experimental data for the acetylene molecule.
» 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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