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The Utility of the HSAB Principle via the Fukui Function in Biological Systems.On the electrophilic character of molecules through its relation with electronegativity and chemical hardness.On the applicability of local softness and hardness.On the exponential model for energy with respect to number of electrons.Local hardness equalization and the principle of maximum hardness.How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies.Thermodynamic responses of electronic systems.A new approach to local hardness.Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory.The influence of zero-flux surface motion on chemical reactivity.Architectures, electronic structures, and stabilities of Cu-doped Ge n clusters: density functional modeling.The unconstrained local hardness: an intriguing quantity, beset by problems.Universal mathematical identities in density functional theory: results from three different spin-resolved representations.Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.Interpolation of property-values between electron numbers is inconsistent with ensemble averaging.Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Local hardness equalization: exploiting the ambiguity.
@en
Local hardness equalization: exploiting the ambiguity.
@nl
type
label
Local hardness equalization: exploiting the ambiguity.
@en
Local hardness equalization: exploiting the ambiguity.
@nl
prefLabel
Local hardness equalization: exploiting the ambiguity.
@en
Local hardness equalization: exploiting the ambiguity.
@nl
P2860
P356
P1476
Local hardness equalization: exploiting the ambiguity
@en
P2093
Robert G Parr
P2860
P304
P356
10.1063/1.2918731
P407
P577
2008-05-01T00:00:00Z