BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

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CASTEP: CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties. Simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes, including ceramics, semiconductors, and metals, with this premier density functional theory (DFT) quantum mechanical code.

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DMol3: Combine computational speed with the accuracy of quantum mechanical methods to predict materials properties reliably and quickly.

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GULP: Extend the range of materials and properties that can be studied with a wide range of materials force fields, from shell models for ionic systems to embedded atoms for metals to molecular mechanics force field support for covalent systems.

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NMR CASTEP: Accurately predict NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability.

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ONETEP: Accurately treat systems such as protein-ligand complexes, grain boundaries, and nanoclusters with this revolutionary quantum mechanics-based program designed specifically for calculations on large systems (>500 atoms).

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VAMP: Rapidly calculate physical and chemical molecular properties with this semi-empirical program for molecular organic and inorganic systemsView the VAMP References

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How to Innovate faster: A materials science webinar series