Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
Site-selective photoemission from delocalized valence shells: the role of molecular rotation
Hybrid Interface States and Spin Polarization at Ferromagnetic Metal-Organic Heterojunctions: Interface Engineering for ...
Iron(III)-Quantity-Dependent Aggregation–Dispersion Conversion of Functionalized Gold Nanoparticles
Insight into Benzothiadiazole Acceptor in D–A−π–A Configuration on Photovoltaic Performances of Dye-Sensitized So...
Non-linear optical properties of molecules in heterogeneous environments: A quadratic density functional/molecular mecha...
Roles of Plasmonic Excitation and Protonation on Photoreactions of p-Aminobenzenethiol on Ag Nanoparticles
Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pul...
First-Principles Study on the Mechanism of Photo-Selective Catalytic Reduction of NO by NH3 on Anatase TiO2 (101) Surfac...
A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
Tuning electronic and magnetic properties of armchair/zigzag hybrid graphene nanoribbons by the choice of supercell mode...
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)

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
Spin Chemistry and Beyond
Symbosium on Spin Chemistry and Beyond to Honour Professor Boris Minaev's 70th Birthday. Conference Schedule
Date: September 20-21, 2013
Venue: Albanova Center, Stockholm

Courses and seminar series at Theoretical Chemistry & Biology

o Seminar by Dr. Jonas Sjöstedt, IFM, Linköping University
"Luminescence and vibrational spectroscopies of flexible conjugated dyes"
Schedule: 14:00, March-21, 2014
Location: Roslagstullsbacken 15

o PhD Disputation: Quan Miao
"Nuclear Dynamics in Linear and Non-linear X-ray processes"
by Quan Miao
at 13:00, December-13, 2013
Opponent: Vincenzo Carravetta, Institute of Chemical and Physical Processes, Pisa, Italy Location: Hall FA32

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!