MS Surface
Solution for heterogeneous catalysis and materials processing
Overview
MS Surface provides diverse capabilities for exploring gas-surface reactions, by finding the structure of adsorbed fragments and quantifying adsorption or desorption free energies at the quantum mechanical level.
Key Capabilities
Explore the richness of surface chemistry by enumerating structural models of surface intermediates consisting of molecules or dissociated fragments adsorbed on various surface sites
Efficiently combine multiple molecules with multiple substrates in batch mode
Compute the free energy of adsorption of the reactant gas at a specified temperature and pressure, including reactive adsorption into fragments on the surface
Compute the free energy for desorbing product molecules under specified conditions
Calculate free energies based on quantum mechanical methods, incorporating the dominant contribution to entropy from the gas-phase species
Use MS Surface results as inputs for computing reaction kinetics, ranging from the activation energy along a particular pathway to the microkinetics of the entire process
Broad applications across materials science research areas
Documentation & Tutorials
Atomic Layer Deposition
Modeling Surfaces
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Software Platform
Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.
Research Services
Leverage Schrödinger’s expert computational scientists to assist at key stages in your materials discovery and development process.
Support & Training
Access expert support, educational materials, and training resources designed for both novice and experienced users.