Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure
The size-controllable, one-step synthesis and characterization of gold nanoparticles protected by synthetic humic substa...
Spin-orbit coupling effects in chemiluminescence
Studies of pH-sensitive optical properties of the deGFP1 green fluorescent protein using a unique polarizable force fiel...
Solvatochromism in a Pyridinium Cyclopentadienylide: Insights from a Sequential Car-Parrinello QM/MM and TD-DFT/Semicont...
Shape-Dependent Electronic Excitations in Metallic Chains
SERS and MD Simulation studies of a specific inhibitor for Aurora Kinase A shows the emergence of a potential drug disco...
Perylene Derived Single Component Organic Nanoparticles with Tunable Emission: Efficient Anticancer Drug Carriers with R...
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)

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

For details refer to KTH NEWS.

Theochem appears again in KTH Research News

TKB apppears in KTH NEWS under the heading "KTH develops Nobel prize awarded computer simulations". Refer to KTH NEWS.

Click here to know more about this

Courses and seminar series at Theoretical Chemistry & Biology

o Seminar by Prof. Antonio Rizzo, IPCF, CNR Pisa.
"Old and new spectroscopies (mainly chiral exotic): The role of computational chemistry."
Schedule: 14:00, April-15, 2014
Location: Roslagstullsbacken 15

o PhD Disputation: Ying Wang
"Theoretical studies on water splitting using transition metals"
by Ying Wang
at 10:00, June-13, 2014
Opponent: Prof. Julio Lloret Fillo, Universitat de Girona, Spain. Location: Hall FA53

o Multiscale Modeling (BB2540) starts on March 19!

Location: Roslagstullsbacken 15
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 JACS
Professor Yi Luo recently published a paper in JACS, entitled "The Realistic Domain Structure of As-Synthesized Graphene Oxide from Ultrafast Spectroscopy".
o Paper in Nature Communications
Professor Yi Luo recently published a paper in Nature Communications, entitled " Role of point defects on the reactivity of anatase titanium dioxide (001) surface".
o Paper in JACS
Prof. Hans Ågren could together with Dr. Barbara Brena and Prof. Per Siegbahn use results from modelling of NEXAFS spectra to determine the oxidation states in the oxygen evolving complex of Photosystem II.
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!