Showing 441 - 460 results of 8,895 for search 'significant ((((gap decrease) OR (((teer decrease) OR (we decrease))))) OR (mean decrease))', query time: 0.44s Refine Results
  1. 441

    Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures by Ahmed Mohamed (628889)

    Published 2025
    “…The use of atomic Signatures as molecular descriptors successfully inferred correlations between different structural motifs and <i>E</i><sub>gap</sub>. The atomic fragments containing π-bonds in various aromatic compounds were found to be the most significant atomic Signatures, explaining nearly 50% of the variance in the data, with regression coefficients that decreased <i>E</i><sub>gap</sub>. …”
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