Shubin Liu

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Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and Noncovalent Interactions

Jan 20, 2025 | chemistry-europe.onlinelibrary.wiley.com | Xin He |Wenjian Liu |Shubin Liu

Covalent bonding and noncovalent interactions are important chemical concepts and how to identify them has been of current interest in the literature. Within the framework of density functional theory (DFT), we recently proposed a few qualitative descriptors to categorize different types of interactions with Pauli energy and its derivatives.

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