Miranda-Quintana, Ramón Alain ; Chattaraj, Pratim K. ; Ayers, Paul W. (2017) Finite temperature grand canonical ensemble study of the minimum electrophilicity principle The Journal of Chemical Physics, 147 (12). p. 124103. ISSN 0021-9606
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Official URL: http://doi.org/10.1063/1.4996443
Related URL: http://dx.doi.org/10.1063/1.4996443
Abstract
We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to AIP Publishing LLC |
| ID Code: | 133595 |
| Deposited On: | 29 Dec 2022 09:00 |
| Last Modified: | 29 Dec 2022 09:00 |
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