4.7 Article

A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure

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Summary: Pressure can induce structural and electronic changes in molecules, and quantum chemical methods such as the polarizable continuum model, force-modified potential energy surface, and compression force field approach have been developed to describe these changes. Theoretical backgrounds and applications of these methods are discussed, along with challenges and potential routes for future development within the field.

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