Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
Quantum mechanics - molecular mechanics modelling of photoelectron spectra: The carbon 1s core-electron binding energies...
Neo-Fused Hexaphyrin: A Molecular Puzzle Containing an N-Linked Pentaphyrin
Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level - complementarity unveiled by d...
Improved Performance of Colloidal CdSe Quantum Dot-Sensitized Solar Cells by Hybrid Passivation
Molecular Dynamics Simulations Reveal the Assembly Mechanism of Polysaccharides in Marine Aerosols
Theoretical insight into dynamics of DNA fragment translocation through multilayer graphene nanopores
Tuning electron transport through a single molecular junction by bridge modification,
Feasible Catalytic Strategy for Writing Conductive Nanoribbens on a Single Layer Graphene Fluoride,
RRS-PBC: a molecular approach for periodic systems.
(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 Dr. Thomas Fransson, Linköping University
"X-ray absorption spectroscopy through damped linear response theory"
Schedule: 15:00, Oct-23, 2014
Location: Roslagstullsbacken 15

o PhD Disputation: Jaime Axel Rosal Sandberg
"New efficient integral algorithms for quantum chemistry"
by Jaime Axel Rosal Sandberg
at 14:00, Sep-15, 2014
Opponent: Prof. Dr. H. J. J. Jensen, SDU, Denmark. Location: Hall FB53

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!