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InhaltsverzeichnisChemical hardness — A historical introduction.Density functional theory of chemical hardness.Hardness and softness in density functional theory.Hardness indices for free and bonded atoms.The ground-state energy of atomic and molecular ions and its variation with the number of electrons.Isoelectronic changes in energy, electronegativity, and hardness in atoms via the calculations of TANO.Charge capacities and shell structures of atoms.The hardness based molecular charge sensitivities and their use in the theory of chemical reactivity.The EEM approach to chemical hardness in molecules and solids: Fundamentals and applications.Hardness of metallic clusters.
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Chemical Hardness, K.D. Sen
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- Pubblicato
- 2013
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