Materials Studio

Software components

• Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth.
• *Morphology
• *Polymorph Predictor
• *Reflex, Reflex Plus, Reflex QPA: to assist the interpretation of diffraction data for determination of crystallic structure, to validate the results of experiment and computation.
• *X-Cell: indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.
• Quantum and Catalysis
• *Adsorption Locator: to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon
• *CASTEP: to predict electronic, optical, and structural properties
• *ONETEP: to perform linear-scaling density functional theory simulations
• *DMol3: quantum mechanical methods to predict materials properties
• *Sorption: to predict fundamental properties, such as sorption isotherms and Henry's constants
• *VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery
• *QSAR, QSAR Plus: to identify compounds with optimal physicochemical properties.
• Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties
• Materials Component Collection
• Materials Visualizer

  Basic workflow

• Materials Visualizer is used to construct/import graphical models of materials
• Accurate structure is determined by quantum mechanical, semi-empirical, or classical simulation
• Various required properties may be predicted/analyzed