Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach.Molecular dynamics simulations provide fundamental knowledge on the reaction mechanism of a given simulated molecular process.  Nevertheless, other methodologies based on the "static" exploration of potential energy surfaces are usually employed to firmly provide the reaction coordinate directly related to the reaction mechanism, as is the case in intrinsic reaction coordinates for thermally activated reactions.  The results obtained by means of nanosecond time-scale molecular dynamics simulations are compared to the "static" determination of the reaction coordinate for such a thermal process, leading to the distortions determining an effective energy transfer. 
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