Quantum molecular modelling for efficient chemical synthesis

Quantum molecular modelling for efficient chemical synthesis

Computer Aided Design informs the world around us, but it has taken a long time to have a significant impact on the chemical synthesis industry. Professor Martín Jaraíz at the University of Valladolid in Spain has proposed a novel approach to using a quantum mechanical tool called Density Functional Theory (DFT) in combination with microkinetic modelling to more accurately predict […]

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Designing catalysts bit by bit

Prof Johnston and Dr Baletto use computational techniques to design and tailor nanomaterials, focusing on nanoalloys and their catalytic properties.

Catalysis, using reagents to speed up chemical reactions, is big business. From synthesising new chemicals to cleaning up the exhaust fumes from cars and sustainable energy devices such as hydrogen fuel cells, catalysts play a huge role in our daily lives. Prof Roy L. Johnston and Dr Francesca Baletto at the University of Birmingham and King’s College London respectively are using novel computational approaches […]

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Cleaner pathways to chemical synthesis via new generation catalysts

Professor Keane’s work is directed at clean chemical production using bio-derived feedstock with a focus on alternative sources of hydrogen for reaction.

The synthesis and manufacture of chemicals, and chemical products, has typically relied on petroleum-based feedstocks. Even hydrogen, often hailed as a ‘clean fuel’ and an important component in many chemical reactions, is sourced from such feedstocks. However, Professor Mark Keane’s research at Heriot-Watt University is developing methods for clean chemical production from alternative, renewable feedstocks. To achieve this, he is designing and developing new […]

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