How Does the Schrödinger Suite Aid in Catalysis Research?
In the context of catalysis, the Schrödinger Suite offers several key functionalities:
1. Quantum Mechanics Calculations: The suite provides high-accuracy QM methods like Density Functional Theory (DFT) to investigate the electronic structure of catalysts and reaction intermediates. 2. Molecular Dynamics Simulations: By simulating the behavior of molecules over time, researchers can observe dynamic processes and understand how catalysts facilitate reactions. 3. Reaction Pathway Analysis: Tools such as Jaguar and QSite help in mapping out potential energy surfaces and identifying transition states, which are critical for understanding catalytic mechanisms.
