Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
Benchmarking Post-Hartree Fock Methods to Describe the Nonlinear Optical Properties of Polymethines: An investigation of...
An AIE and ICT based NIR florescent probe for cysteine and homocysteine
Full color emissions based on intramolecular charge transfer effect modulated by formyl and boron-dipyrromethene moietie...
Multicolor Photoluminescence Including White-Light Emission by a Single Host-Guest Complex
Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches
A Multistep Modeling Strategy to Improve the Binding Affinity Prediction of PET Tracers to Amyloid Aß42: A Case Study w...
Theoretical Study of the Binding Profile of the Allosteric Modulator NS-1738 with a Chimera Structure of the a7 Nicotini...
Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters
Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)

Prof. Hans Ågren has become associate editor of the Nanomaterials journal.


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!