What Features Does Materials Studio Offer for Catalysis Research?
Materials Studio offers a range of features tailored for catalysis research:
Quantum Mechanics (QM) and Molecular Mechanics (MM) simulations to understand electronic structures and reaction pathways. Density Functional Theory (DFT) for accurate calculations of electronic properties and potential energy surfaces. Molecular Dynamics (MD) simulations to study the dynamic behavior of molecules and catalysts under various conditions. Tools for surface science to investigate the interactions between catalysts and reactants on surfaces. Monte Carlo simulations for statistical analysis of catalytic processes.
