Computational Services

Mutliscale techniques towards material discovery

At C2CAT we use multiscale techniques at molecular and macroscopic levels to design, develop and synthesise catalysts with application-specific performance.

Our expertise in computational design and screening of catalysts using machine learning (ML) techniques and high-performance cloud computing will provide invaluable insight into the reaction mechanism and catalytic activity.

Our computational services include:

Prediction of catalytic activity under real reactive condition

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Design, screening, and property calculations

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