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Creators/Authors contains: "Xie, Fangbai"

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  1. ; ; (, MRS Communications)
    Abstract Advancing mechanoresponsive materials require novel mechanophores, though clear and structured design guidelines are still emerging. In this work, we present a systematic workflow aimed at facilitating the design and discovery of new mechanophores. By integrating the classic iso-metrical CoGEF approach with our innovative iso-tensional Tension Model of Bond Activation (TMBA) simulation, the workflow described herein enables comprehensive evaluation of mechanophore candidates prior to experimental implementation, with a practical case study included for detailed illustration. This predictive capability allows computational screening, efficient identification and filtering away unexpected issues while providing valuable insights for potential structural optimization. Graphical Abstract 
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  2. ; ; (, Journal of the American Chemical Society)
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