Showing 101 - 120 results of 877 for search '(( significant gap decrease ) OR ( significant ((nn decrease) OR (greatest decrease)) ))', query time: 0.41s Refine Results
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    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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    The raw data file. by Sara Saleh (6733619)

    Published 2025
    Subjects:
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