What Are Some Common Applications of NWChem in Catalysis?
NWChem is employed in various catalytic applications, such as:
Enzyme Catalysis: Simulating enzyme-substrate interactions to understand the reaction mechanisms. Heterogeneous Catalysis: Studying catalysts in the solid phase, such as metal surfaces or metal oxides. Homogeneous Catalysis: Investigating catalysts in the same phase as the reactants, often in solution. Photocatalysis: Exploring the role of light-activated catalysts in chemical reactions.