New NSF MONET Publication in MRS Communications

A team from the Moore lab presents a systematic workflow aimed at facilitating the design and discovery of new mechanophores. By integrating the classic iso-metrical CoGEF approach with the iso-tensional Tension Model of Bond Activation (TMBA) simulation, the workflow enables comprehensive evaluation of mechanophore candidates prior to experimental implementation for efficient identification and filtering away of unexpected issues while providing insights for potential structural optimization.

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