يعرض 61 - 80 نتائج من 3,987 نتيجة بحث عن '(( significant gap decrease ) OR ( significant ((mean decrease) OR (step decrease)) ))', وقت الاستعلام: 0.58s تنقيح النتائج
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    Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures حسب Ahmed Mohamed (628889)

    منشور في 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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