Quantum and Catalysis Software

Materials Studio offers validated leading edge quantum mechanical and semi-empirical simulation methods, often developed in collaboration with leading academic researchers. Quantum tools are extremely accurate, allowing you to supplement or replace experimental results with computed ones, saving time and expenses. In addition, the methods provide insight into processes at the atomic level, allowing you to understand why and how a process occurs the way it does.

The tools allow the extremely accurate prediction of molecular geometry, surface adhesion, chemical reaction pathways, and the associated energy barriers. They have been used to study zeolites, catalysts, metals, and organic molecules; the methods have been used to predict reaction mechanisms, electronic and magnetic properties of materials, and precise IR and optical spectral data. Applications include microporous solids for air separation, automobile exhaust catalysts, metallocene catalysts for use in the thermoplastic and rubber markets, and semiconductors.

Quantum and Catalysis tools in Materials Studio include:

• Adsorption Locator: Helps you find the most stable adsorption sites for a broad range of materials, including zeolites, carbon nanotubes, silica gel, and activated carbon—to name just a few
• CASTEP: Allows users to predict electronic, optical, and structural properties with high accuracy
• DMol3: Combines computational speed with the accuracy of quantum mechanical methods to predict materials properties both reliably and quickly
• Gaussian MS User Interface: Access Gaussian's broad range of ab initio modeling methods via the easy-to-use Materials Studio graphical interface
• NMR CASTEP: A tool for predicting accurate NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability
• ONETEP - A revolutionary quantum mechanics-based program designed specifically for calculations on large systems (>500 atoms)
• QMERA - Offers modelers a cost-effective approach to combining the accuracy of quantum mechanics with the speed of a force field calculation.
• Sorption: Provides a means of predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants, needed for investigating separations phenomena
• VAMP: Capable of calculating many physical and chemical molecular properties very rapidly