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A significant supercomputing grant for investigations of atomically precise nanocatalysts

The project of Nanoscience Center of University of Jyvaskyla focuses on chemical reactions catalysed by ligand-stabilized metal nanoclusters

University of Jyväskylä - Jyväskylän yliopisto

The project runs for the next 12 months in the Barcelona Supercomputing Center and focuses on large-scale density functional theory calculations and molecular dynamics simulations to investigate chemical reactions catalysed by atomically precise, ligand-stabilized metal nanoclusters.

These cluster materials are emerging catalysts, e.g., for hydrogenation reactions of organic molecules in solution-phase catalysis. Their atomic structures are known, which offers unique possibilities to correlate the catalytic activity to atomically defined reaction mechanisms.

PRACE - Partnership for Advanced Computing in Europe is a non-profit association of 26 European member countries that promotes high-performance computing by awarding significant computational resources to scientific projects based on annual calls for proposals that go through a peer-review evaluation.

"This is already the fourth significant supercomputing grant that my group has received through competitive evaluation of the proposals in the PRACE organization since 2012. Professor Honkala and I look forward to combining our expertise on ligand-stabilized metal nanoclusters and computational catalysis, and to intensify collaborations to our partners doing experimental research on these nanocatalysts in China and in the Netherlands", Häkkinen comments.

"The large-scale atomistic simulations in this project will also produce huge datasets encompassing structure-property correlations that will be used later in a parallel project aiming at using artificial intelligence to understand nanochemistry and catalytic reactions", he says.

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More information:

Hannu Häkkinen, hannu.j.hakkinen@jyu.fi, tel +358 400 247 973

Professor Karoliina Honkala, karoliina.honkala@jyu.fi , tel. +358 40 805 3686,

https://www.jyu.fi/science/en/chemistry/research/computational-chemistry-and-spectroscopy/catalysis

https://www.jyu.fi/science/en/nanoscience-center/research/nanoclusters

https://www.jyu.fi/science/en/nanoscience-center/

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