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<p>In this manuscript, a possible local softness and local molecular quantum similarity relationship is postulated. These outcomes were obtained using softness, Fukui functions and the Molecular Quantum Similarity context, to obtain a possible way to relate the local softness between molecules A and B. This methodology offers a potential approach for identifying systematic relationships within each molecular ensemble by using selectivity defined in the Density Functional Theory framework.</p>

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Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble

  • 期刊论文

  • 发表日期：

    2025年1月8日

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  • Alejandro Morales-Bayuelo

摘要

In this manuscript, a possible local softness and local molecular quantum similarity relationship is postulated. These outcomes were obtained using softness, Fukui functions and the Molecular Quantum Similarity context, to obtain a possible way to relate the local softness between molecules A and B. This methodology offers a potential approach for identifying systematic relationships within each molecular ensemble by using selectivity defined in the Density Functional Theory framework.