Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex
Plasmon-Enhanced Two-Photon-Induced Isomerization for Highly-Localized Light-Based Actuation of Inorganic/Organic Interf...
Insight into the adsorption profiles of the saprolegnia monoica chitin synthase MIT domain on POPA and POPC membranes by...
Theoretical Study of Para-Nitro-Aniline adsorption on Au(111) Surface
Computational studies of the binding profile of phosphoinositide PtdIns(3,4,5)P3 with the pleckstrin homology domain of ...
Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI
Anomalously strong two-electron one-photon X-ray decay transitions in CO caused by avoided crossing
Simulation of Gold Fuctionalization with Cysteine by Reactive Molecular Dynamics
Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)

Prof. Hans Ågren has been awarded a guest professorship at the Harbin Institute of Technology, China


Prof. Hans Ågren receives the 2015 Gold medal of the International Association of Advanced Materials "for notable and outstanding research in Materals Science and Technology".

o Dr. Doc. N Arul Murugan has become an associate editor for the Journal, Advanced Materials Letters.


Professor Hans. Ågren receives the Björn Roos award in theoretical chemistry.

For details refer to KTH NEWS.

Invited Seminar series at Theoretical Chemistry & Biology

Internal Seminars at TheoChemBio-2015 Spring

o Seminar by Dr. Tymish Ohulshansky, ILPB lab, SUNY,USA.
Title: "Upconverting nano-particles for bioimgaing and energy harvesting applications",
Schedule: 11:00, December-2, 2015
Location: Hall RB15
o PhD Disputation by Asghar Jamshidi Zavaraki
Title: "Engineering Multicomponent Nanostructures for MOSFET, Photonic Detector and Hybrid Solar Cell Applications"
Schedule: 10:00, December-16, 2015
Location: Hall RB33 Opponent: Prof Kevin J Webb, Purdue University, USA

Latest Research

News on the latest research from the Department of Theoretical Chemistry & Biology. For more information on the specific projects click on the figures above, and for information on the research fields please visit our research site..

(click here for earlier papers)
o Paper in Nature Communications
Professor Faris Gelmukhanov and Professor Hans Ågren recently published a paper in Nature Communications which is entitled "Site-selective photoemission from delocalized valence shells induced by molecular rotation".
o Paper in Nature Photonics
Professor Faris Gelmukhanov and Professor Hans Ågren recently published a paper in Nature Photonics which is entitled "Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level - complementarity unveiled by decoupling coupled slits".
o Courses
o Diploma Work (Ex-jobb)
   more networks
The division of Theoretical Chemistry & Biology 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!