New MONET Publication in Inorg. Chem.

A team from the Kulik and Craig labs leverage density functional theory (DFT) and external force explicitly included (EFEI) modeling to study a set of 395 feasible Fe2+ and Co2+ candidates to discover potential transition metal mechanophores exhibiting force-activated spin-crossover. The set of spin-crossover mechanophores, the design principles, and the computational approach will be useful in guiding the high-throughput discovery of transition metal mechanophores with diverse functionalities and broad applications, including mechanically activated catalysis.

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