BIOVIA Quantum and Catalysis

Quantum mechanical methods for accurate thermodynamic, kinetic, and structural results

BIOVIA 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.
  • 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.
  • 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.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.
  • DMol3: Combine computational speed with the accuracy of quantum mechanical methods to predict materials properties 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.
  • 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.
  • NMR CASTEP: Accurately predict NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability.
  • 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).
  • 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.
  • Sorption: Predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants needed for investigating separations phenomena.
  • VAMP: Rapidly calculate physical and chemical molecular properties with this semi-empirical program for molecular organic and inorganic systems.
  • 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.