20.12.2017

Computational chemistry and spectroscopy

The strength area of computational chemistry and spectroscopy focuses on understanding properties of nanoscopic systems, complex molecular systems and materials. Research is highly interdisciplinary involving close collaboration between chemistry, physics and biology. Research targets include ligand-protected metal nanoclusters, nanocarbon materials, catalytic nanoparticles and surfaces, proteins, plasmonic systems, surface chemistry and material analysis. Methodological background originates from physical chemistry. Computational chemistry methods are used in a broad range from rigorous ab initio electronic structure theory and density functional theory (DFT) to classical molecular dynamics and Monte Carlo methods. Large scale calculations are carried out for investigating excited state and catalytic properties of nanoparticles, structure and dynamics of complex biological systems and other problems.

Modern laser spectroscopic methods are applied for investigating structure and dynamics of research targets. Time-resolved and nonlinear spectroscopies are used for revealing dynamics down to 30 femtosecond time-scale. Frequency-resolved spectroscopy is performed from infrared to UV range with emphasis on vibrational spectroscopy, in particular Raman spectroscopy. Nonlinear spectroscopy based imaging methods are developed for investigations of nanomaterials. Lasers are used not only for investigating matter but also for modifying its properties via photochemical processes. Spectroscopy research is carried out at Laserlab-NSC, a state-of-the-art laser laboratory and an associated member of Laserlab Europe.  

Academic staff

Senior Staff