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- W2022080248 abstract "We present a rigorous description of chemical space within a molecular grand-canonical ensemble multi-component density functional theory framework. A total energy density functional for chemical compounds in contact with an electron and a proton bath is introduced using Lagrange multipliers which correspond to the energetic response to changes of the elementary particle densities. From a generalized Gibbs-Duhem equation analog, reactivity indices such as the nuclear hardness and a molecular Fukui function, which couples the grand-canonical electronic and nuclear degrees of freedom, are obtained. Maxwell relations between composition particles, ionic displacements, and the external potential are discussed. Numerical results for the molecular Fukui function are presented as well as finite temperature estimates for the oxidation of ammonia." @default.
- W2022080248 created "2016-06-24" @default.
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- W2022080248 date "2006-10-18" @default.
- W2022080248 modified "2023-09-27" @default.
- W2022080248 title "Molecular grand-canonical ensemble density functional theory and exploration of chemical space" @default.
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- W2022080248 doi "https://doi.org/10.1063/1.2338537" @default.
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