Meanwhile, embedded calculations (e.g., continuum solvation models ) tend to favor the calculation of transition states, and dynamical simulations (e.g., AIMD/MM free energy ) simulations tend to favor the calculation of reaction pathways. Our hybrid AIMD/cDFT method can be used for calculating both transition states and reaction pathways. Here, our primary focus is on reaction pathway calculations, which can generate comprehensive reaction pathways comprising numerous peaks (representing transition states) and troughs (depicting reactants, intermediates, and products of reactions). While optimizing the entire reaction pathway may require slightly more effort, it does have advantages over transition state calculations, which can sometimes suffer from slow convergence because they rely on complex optimization procedures. In contrast, reaction pathway calculations are able to utilize conventional optimization techniques to compute the reaction maxima and minima, and their connections to the transition states.