What is it about?

Thanks to a novel technique for partitioning the electron-charge redistribution upon chemical interactions, concurrent charge flows in complex interactions such as those arising in DNA base pairing can be disentangled and quantitatively characterized.

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Why is it important?

This permits a clear-cut and thorough quantitative characterization of charge-transfer aspects in terms of suitably defined directional charge-flow profiles, providing a deeper understanding of intermolecular interaction mechanisms and thus fostering advances in biological and industrial chemistry.

Perspectives

This article shows how theory and computing can nowadays bring researchers so close to the nanoscopic realm of atoms, molecules and electron clouds, and to the intricate mechanisms that underlie their behaviour.

Sergio Rampino
Dipartimento di Scienze Chimiche, Università degli Studi di Padova

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This page is a summary of: Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions, The Journal of Chemical Physics, August 2022, American Institute of Physics, DOI: 10.1063/5.0095142.
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