Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
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Most recent publications
Computer Simulations of Aqua Metal Ions for Accurate Reproduction of Hydration Free Energies and Structures
Valence photoionization of LiCl clusters
Determination of the configuration of a single molecular junction by inelastic electron tunneling spectroscopy
Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein
A multi-dimensional microcanonical Monte Carlo study of S-0 -> T-1 intersystem crossing of isocyanic acid
Modeling solvatochromism of Nile red in water
(Click here to view the full publication list)
News & upcoming events
(click here for past events)
o 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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o Dissertation Zhang Feng: Theoretical Studies on Kinetics of Molecular Excited States
Fri Mar 5, 10:00, FA32
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o Dissertation Peter Hammar: Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions
Fri Dec 18, 14:00, FD5
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o 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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o Masters Course: Computational Chemistry / ACM3 Part 1: Basic Tools
November 3 - December 10
Schedule
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o Advanced Course in Molecular Modeling - Part 2 Microscopic Concepts
November 3 - December 17
Schedule
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o 10 years anniversary
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.
Project of the month
proj of the month
Colloidal quantum dot based solar cells
Renewable energy sources are essential for sustainable development of society. Among the different alternatives of the renewable energy sources, solar energy, or photovoltaics (PV), is very attractive. In this project we use colloidal quantum dots as photon sensitizers.
» read more »
Highlight Paper
Highlight paper...
Importance of the Intramolecular Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH.) in DNA Photolyase DNA photolyases are flavoproteins that are responsible for the repair photocycle of UV damaged DNA. The key cofactor in DNA photolyase is flavin molecules. It is believed that with the help of electron-transfer redox cycle of anionic hydroquinone (FADH-), which is the fully reduced form of flavin molecule... » read more »
o Courses
o Diploma Work (Ex-jobb)
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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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