Computational Nanoscience

The Computational Nanoscience group at Nanoscience Center (NSC-comp) investigates physical and chemical properties of various nanosystems using computational techniques based on density functional theory, dynamical simulations and artificial intelligence. Our current main interest is to understand physical, chemical, catalytic and bio-compatible properties of atomically precise, ligand-protected metal nanoclusters and their self-assemblies. These “hybrid” well-defined nanoparticles constitute novel nanomaterials with potential applications in plasmonics, catalysis, biological imaging, sensing, and drug delivery. Our group interacts with several computational and experimental groups in Finland and around the world.

Currently we are working for example with questions: 

• How clustering of organic molecules initiates formation of aerosol particles?
• How metal nanoparticles work as thermocatalysts and electrocatalysts?
• How metal nanoparticles work as a sensor in a biological environment?
• How metal nanoparticles work as targeted carriers for cancer drugs?