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.

Quantum and Catalysis Software

Materials Studio offers validated, efficient, and user-friendly quantum mechanical applications based on Density Functional Theory (DFT), hybrid QM/MM and semi-empirical methods. Quantum mechanical methods yield accurate thermodynamic, kinetic, and structural results, providing an efficient adjunct to experiment. In addition, the methods provide insight into processes at the atomic level, allowing you to understand why and how a process occurs. Applications include alternative energy materials, catalysis, sensors and semiconductors.

Materials Studio quantum and catalysis tools accurately predict:

  • Molecular and crystal geometry
  • Chemical reaction pathways
  • Optical properties
  • Spectra (UV/Vis, IR, Raman, NMR, EELS, ELNES)

Materials Studio Quantum and Catalysis Software:

  • Adsorption Locator: Find the most stable adsorption sites for a broad range of materials, including zeolites, carbon nanotubes, silica gel, and activated carbon.
    Read the Adsorption Locator Datasheet

  • 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.
    Read the CASTEP Datasheet View the CASTEP References

  • CANTERA: Use the Cantera module to combine transition state calculation data from quantum mechanical calculations with experimental chemical mechanism data; then perform reaction kinetics simulations to predict concentrations of reactants and products under various reactor and combustion models, conditions and geometries.
    Read the CANTERA Datasheet

  • DFTB+: DFTB+ is an improved implementation of the Density Functional based Tight Binding (DFTB) quantum simulation method for the study of electronic properties of materials and offers unique capabilities to study and understand systems containing hundreds of atoms.
    Read the DFTB+ Datasheet

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

  • Gaussian MS User Interface: Access Gaussian's broad range of ab initio modeling methods via the easy-to-use Materials Studio graphical interface.
    Read the Interface to Gaussian Datasheet

  • KINETIX: Use the Kinetix module to perform Kinetic Monte Carlo reaction kinetics simulations of chemical reactions taking place at crystal surfaces, providing unique insights into chemical mechanisms and to build validated models of catalyst performance.
    Read the the KINETIX datasheet

  • NMR CASTEP: Accurately predict NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability.
    Read the NMR CASTEP Datasheet View the NMR CASTEP References

  • 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).
    Read the ONETEP Datasheet View the ONETEP References

  • QMERA: Combine the accuracy of quantum mechanics with the speed of a force field calculation to perform calculations on very large systems with cost and time effective technology.
    Read the QMERA Datasheet

  • Sorption: Predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants needed for investigating separations phenomena.
    Read the Sorption Datasheet

  • VAMP: Rapidly calculate physical and chemical molecular properties with this semi-empirical program for molecular organic and inorganic systems.
    Read the VAMP Datasheet View the VAMP References

Learn More about:

Analytical and Crystallization Software

Polymers and Classical Simulation Software

Visualization and Statistics Software

Materials Science Collections for Pipeline Pilot

Browse By:

Materials Studio Search Tool Tops 25,000 References

Want to see if your material has been studied using BIOVIA Materials Studio? Now you can search over 25,000 indexed references in the Materials Studio reference database. Type in any material or topic you are working on to see if others have studied it using Materials Studio.