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Conceptual density functional theory–based applications in extraction studies
Conceptual density functional theory (CDFT) introduced by Parr and coworkers is widely used by theoretical and computational chemists for global and local reactivity analysis of the chemical systems. Popular electronic structure rules introduced in the scope of CDFT such as maximum hardness, minimum polarizability, minimum electrophilicity, and minimumopenaire +2 more sources
The Journal of Chemical Physics
The second-order functional structure of the chemical potential is examined within conceptual density functional theory by treating μ[N, v(r)] as a functional of the electron number and the external potential. In close analogy with the nonperturbative functional expansion of the total energy introduced by Liu and Parr, the chemical potential admits an ...
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The second-order functional structure of the chemical potential is examined within conceptual density functional theory by treating μ[N, v(r)] as a functional of the electron number and the external potential. In close analogy with the nonperturbative functional expansion of the total energy introduced by Liu and Parr, the chemical potential admits an ...
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Time-Dependent Density-Functional Theory: Conceptual and Practical Aspects
Physical Review Letters, 1986, Kohl, , Dreizler
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Conceptual density functional theory and all metal aromaticity
2023Debolina Paul, Utpal Sarkar
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The selectivity for sulfur removal from oils: An insight from conceptual density functional theory
AICHE Journal, 2016Wei Jiang, Ming Zhang, Hongping Li
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