Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
Bringing light into the dark triplet space of molecular systems
Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations
Rotational Doppler Effect: A Probe for Molecular Orbitals Anisotropy
Numerical analysis on optical limiting performance of a series of phthalocyanines for nanosecond pulses
Dropping a Droplet of Cysteine Molecules on the Rutile(110) Interface: Reactive Versus Non-Reactive Classical Molecular ...
Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline
Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions
Frequency dependent force fields for QMMM calculations
Surface Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)
o TKB is part of a project on developing Alzheimer biomarkers funded by the Swedish Foundation for Strategic Research
For details click here
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o Multiscale Modeling (BB2540) starts on March 23!

Location: Roslagstullsbacken 15
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Professor Hans. Ågren receives the Björn Roos award in theoretical chemistry.

For details refer to KTH NEWS.
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o

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
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o

Invited Seminar series at Theoretical Chemistry & Biology

Internal Seminars at TheoChemBio-2015 Spring

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o Seminar by Prof. P. Trouillas from Universite de Limoges, France
Title: "Biological and optical properties of natural compounds at an atomic resolution",
Schedule: 14:00, May-5, 2015
Location: Hall RB15
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o PhD Disputation by Xinrui Cao
Title: "First-Principles Modeling of Selected Heterogeneous Reactions Catalyzed by Noble-Metal Nanoparticles"
Schedule: 14:30, March-6, 2015
Opponent: Prof. Peijun Hu
Location: Hall FA32


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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..

SCIENCE NEWS
(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".
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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".
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o Courses
o Diploma Work (Ex-jobb)
Networks
JINGLE
KCSE
SCALALIFE
SERC
MONAMI
USTC
CCMSB
   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!

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