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Molecular modelling research group

Research group
01.01.1984 -
Department of Chemistry, Faculty of Science, Forestry and Technology
Information People

The molecular modelling research group of the Department of Chemistry has research focus in surfaces, catalysis and new materials.

Fundamental studies based on molecular modelling are used to develop solutions to industrial global challenges. The research is conducted with the help of quantum chemical calculations and molecular dynamics simulations. The focus of the modeling studies is on nano and microstructured surfaces, nuclear waste disposal, preparation of polyolefin plastics, environmental catalysis, and new molecular materials for light emitting OLED devices.

Local computing resources include about 4 000 processor cores, 20 000GB of memory, and 700TB of hard disk space. The amount of resources is particularly significant if it is calculated per number of users. The latest computing resources are also part of the FGCI computing infrastructure of Finnish universities and research institutes funded by the Academy of Finland.

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Keywords

catalysis chemistry clay computational chemistry functional materials MAO metallocene molecular dynamics nuclear waste disposal OLED plastics polyolefin quantum chemistry surfaces Ziegler-Natta

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