Chemicals & Catalysts
Empowering Chemical & Catalyst R&D with BIOVIA Materials Studio
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)
Reaction Modeling
- Predict reaction energies, activation barriers, and kinetic rate constants
- Conduct simulations of chemical reactions taking place at crystal surfaces
- Predict concentrations of reactants and products under various reactor conditions and geometries
Specialty Chemicals
- Build predictive models which correlate molecular descriptors to materials properties
- Predict thermophysical properties of polymers, surfactants, and bulk chemicals
- Design protective coatings by understanding surface chemical processes such as absorption and corrosion at the atomic scale
- Predict the bulk scale properties of mixtures of chemicals such as lubricants, polymer blends with Quantitative Structure-Property Relationship models
Bulk Chemicals & Solvents
- Determine how changes in catalyst structure can impact the overall efficiency of bulk chemical production
- Gain an understanding of chemical reaction mechanisms in order to optimize chemical processes
- Model reactions across a solid catalyst surface to optimize reaction kinetics for a chemical conversion processes
- Perform reaction kinetics simulations to predict concentrations of reactants and products under various reactor and combustion models, conditions, and geometries
- Calculate further thermodynamic properties such as solubility and vapor pressure with BIOVIA COSMOtherm
Explore Our Methods
The world of Chemicals & Catalysts is changing. Discover how to stay a step ahead with BIOVIA
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BIOVIA TURBOMOLE 2026 HF1 was released in April 2026 and is available for download at https://software.3ds.com under BIOVIA products:Product line: Lab, Scientific and Content SolutionsRelease: 2026Level: BIOVIA 2026 GoldenFixes for this level: BIOVIA 2026 Golden HF3The following Technical Note informs you about BIOVIA TURBOMOLE 2026 HF1 including the release's supported operating systems, enhance
BIOVIA MATERIALS STUDIO
This script cycles through the physical systems in a Collection Document (XOD), switching the visibility of each physical system on and off. I combine it with screen capture tools to make videos that cannot easily be animated in a single trajectory document (ie cross-linking where the bonding changes, or processes where molecules are added or deleted).It can also be used to show lots of different
BIOVIA MATERIALS STUDIO
BIOVIA COSMOconf 2026 was released in November 2025 and is available for download at https://software.3ds.com under BIOVIA products:Product line: Lab, Scientific and Content SolutionsRelease: 2026Level: BIOVIA 2026 GoldenFixes for this level: N/AThe following Technical Note informs you about BIOVIA COSMOconf 2026 including the release's supported operating systems, enhancements and fixed defects.h
BIOVIA MATERIALS STUDIO
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