How are MD Simulations Integrated with Experimental Data?
MD simulations are often used in conjunction with experimental data to provide a comprehensive understanding of catalytic processes. For instance, experimental techniques like X-ray diffraction, NMR spectroscopy, and mass spectrometry can provide structural and kinetic data that inform and validate MD simulations. Conversely, MD simulations can help interpret experimental results by providing detailed atomic-level insights that are not directly accessible through experiments.
