integration with computational chemistry

How does computational chemistry aid in understanding reaction mechanisms?

Computational chemistry allows researchers to map out the entire reaction pathway, from reactants to products, identifying intermediates and transition states along the way. By calculating the activation energy and other thermodynamic parameters, scientists can determine the rate-determining step and propose modifications to enhance the reaction rate. This level of understanding is crucial for developing catalysts that are not only efficient but also selective for the desired product.

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