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Browsing 2009 by Subject "Density functional theory"

Browsing 2009 by Subject "Density functional theory"

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  • Sayyed, F B; Suresh, C H (Elsevier, 2009)
    Substituent resonance constant, sigma(V)(R) is calculated front Substituted benzenes using molecular electrostatic potential (MESP). The reliability of sigma(V)(R) is rigorously verified using isodesmic reactions and found ...

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