Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Division of
Theoretical Chemistry
& Biology
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Most recent publications
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
Toward assessment of density functionals for vibronic coupling in two-photon absoprtion: A case study of 4-nitroaniline
Frequency dependent force fields for QMMM calculations
Surface Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations
Influence of Substituent and Benzoannulation on Photophysical Properties of 1-Benzoylmethyleneisoquinoline Difluoroborat...
Half-occupied orbitals induced negative differential resistance in nitrogen-doped graphene
Theoretical Study of Relationships between Structural, Optical, Energetic, and Magnetic Properties and Reactivity Parame...
(Click here to view the full publication list)
News & upcoming events
(click here for past events, news and seminars)
o Multiscale Modeling (BB2540) starts on March 23!

Location: Roslagstullsbacken 15

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

Invited Seminar series at Theoretical Chemistry & Biology

Internal Seminars at TheoChemBio-2015 Spring

o Docent lecture by Dr. N. Arul Murugan
Title: "In-silico Design of Biomolecular Markers",
Schedule: 14:00, March-6, 2015
Location: Hall FA31
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

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!