Accelerate Product Development with BIOVIA Materials Studio

Catalysts enable more efficient and selective chemical synthesis by controlling chemical reaction pathways. They underpin the processing of oil into specialty chemicals and the manufacture of many everyday chemical products and pharmaceuticals. They also enable technology such as fuel cells and catalytic converters and thus play a key role in preserving the environment. Improving the overall efficiency of existing catalysts – their activity, selectivity and stability – is therefore an active area of research. Even marginal improvements in catalytic activity can net tens or hundreds of millions of dollars in savings through reduced energy consumption.

Providing a Unique Insight

BIOVIA Materials Studio provides a comprehensive suite of methods to predict and characterize the behavior of catalysts in silico, which provides provide unique insight into these interactions and significantly accelerate catalyst design and optimization.

Catalyst Properties
Reaction Modeling
Specialty Chemicals
Bulk Chemicals and Solvents

Predicting Catalysts Properties

Locate the most stable adsorption sites in materials such as zeolites
Calculate the impacts of local geometries and/or defects on the catalyst’s mechanism of action
Screen new catalysts based on their chemical structures via statistical and Machine Learning methods
Assess the electronic and chemical properties of metal-ligand complexes
Predict catalyst structure and properties for large systems such as nanoparticles (>500 atoms)