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Journal article

Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

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.

Authors

Miranda-Quintana RA; Chattaraj PK; Ayers PW

Journal

The Journal of Chemical Physics, Vol. 147, No. 12,

Publisher

AIP Publishing

Publication Date

September 28, 2017

DOI

10.1063/1.4996443

ISSN

0021-9606

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