Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
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Most recent publications
Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study
Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study
Importance of the Intramolecular-Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH−) in DNA photolyase
Impact ionization and Auger recombination rates in semiconductor quantum dots
Optical characterization of colloidal CdSe quantum dots in endothelial progenitor cells
Oxidation States of Graphene: Insights from Computational Spectroscopy
(Click here to view the full publication list)
News & upcoming events
(click here for past events)
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
Surface Active Cis-pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study
Water vapor in the atmosphere can condensate and form cloud droplets when there is a certain amount of humidity and presence of cloud condensation nuclei, and organic solutes called surfactants...
» read more »
Highlight Paper
Highlight paper...
Product Protection, a Key to Developing High Performance Methane Selective Oxidation Catalysts Selective oxidation of methane(CH4) to methanol (CH3OH) was achieved by Periana in 1998, by using a platinum(II) complex as the catalyst in fuming sulfuric acid (H2SO4) at 220°C. The transformation of methane to methanol is complicated by the fact that the homolytic bond strength of the C-H bond is higher in methane than in methanol... » read more »
o Courses
o Diploma Work (Ex-jobb)
Networks
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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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