Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

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2017 nî lūn-bûn

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2017年学术文章

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2017年学术文章

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2017年学术文章

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Finite temperature grand canon ...... um electrophilicity principle.

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Finite temperature grand canon ...... um electrophilicity principle.

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Finite temperature grand canon ...... um electrophilicity principle.

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Finite temperature grand canon ...... um electrophilicity principle.

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Finite temperature grand canon ...... um electrophilicity principle.

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Finite temperature grand canon ...... um electrophilicity principle.

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P1476

Finite temperature grand canon ...... mum electrophilicity principle

@en

P2093

Pratim K Chattaraj

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Ramón Alain Miranda-Quintana

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P2860

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions.

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures.

How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies.

Thermodynamic electrophilicity.

Note: The minimum electrophilicity and the hard/soft acid/base principles.

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory.

Variational principles for describing chemical reactions. Reactivity indices based on the external potential.

P304

124103

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P31

scholarly article

P356

10.1063/1.4996443

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

147

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P50

Paul W. Ayers

Pratim K Chattaraj

Ramón Alain Miranda-Quintana

P577

2017-09-01T00:00:00Z

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P698

28964021

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