Molecular modelling

Density functional theory (DFT) is a versatile quantum mechanical method to investigate the electronic structure of atoms, molecules, and condensed matter systems.

Density functional theory is computationally effective, enabling an accurate description of relatively large systems. A number of properties may be addressed, e.g., spectroscopic properties (IR, Raman etc) and chemical reaction kinetics.

Recent studies in our group include Surface reactions on Cr2O3, Oxidation of NiTi shape memory alloys, Hydrogen transfer and rotational barriers in vitamin E-like molecules, Electronic and optical properties of ZnS alloyed with Mn and Cr, EXAFS spectra of Cu nanoparticles, Composition of AuCu nanoparticles.

 

 

Fri, 28 Oct 2016 12:20:09 +0200
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