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rssMB to Phys.orgEnglish · 1 day ago

Machine learning and quantum chemistry unite to simulate catalyst dynamics

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Machine learning and quantum chemistry unite to simulate catalyst dynamics

phys.org

rssMB to Phys.orgEnglish · 1 day ago
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Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from pharmaceuticals to plastics, rely on catalytic processes at some stage of production. Transition metals, in particular, stand out as highly effective catalysts because their partially filled d-orbitals allow them to easily exchange electrons with other molecules. This very property, however, makes them challenging to model accurately, requiring precise descriptions of their electronic structure.

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