4.7 Article

Modeling Molecules under Pressure with Gaussian Potentials

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Quantum chemical modeling of molecules under 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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