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An elementary derivation of the hard/soft-acid/base principle

The Journal of chemical physics, 2005-04, Vol.122 (14), p.141102-141102

Ayers, Paul W

2005

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Information Theory, the Shape Function, and the Hirshfeld Atom

Theoretical chemistry accounts, 2006-05, Vol.115 (5), p.370-378

Ayers, Paul W.

2006

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What Is an Atom in a Molecule?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-05, Vol.109 (17), p.3957-3959

2005

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Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited

Journal of the American Chemical Society, 2000-03, Vol.122 (9), p.2010-2018

2000

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Perturbative perspectives on the chemical reaction prediction problem

International journal of quantum chemistry, 2005, Vol.101 (5), p.520-534

2005

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Axiomatic formulations of the Hohenberg-Kohn functional

Physical review. A, Atomic, molecular, and optical physics, 2006-01, Vol.73 (1), Article 012513

Ayers, Paul W.

2006

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Atoms in molecules, an axiomatic approach. I. Maximum transferability

The Journal of chemical physics, 2000-12, Vol.113 (24), p.10886-10898

Ayers, Paul W.

2000

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The maximum hardness principle implies the hard/soft acid/base rule

The Journal of chemical physics, 2005-08, Vol.123 (8), p.086101-086101-2

2005

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Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054101-054101-7

2006

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Strategies for computing chemical reactivity indices

Theoretical chemistry accounts, 2001-09, Vol.106 (4), p.271-279

Ayers, Paul W.

2001

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Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

Physical review letters, 2000-05, Vol.84 (22), p.5172-5175

2000

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An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-02, Vol.109 (6), p.1146-1151

2005

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Variational principles for describing chemical reactions: Condensed reactivity indices

The Journal of chemical physics, 2002-05, Vol.116 (20), p.8731-8744

2002

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Generalized density functional theories using the k -electron densities: Development of kinetic energy functionals

Journal of mathematical physics, 2005-06, Vol.46 (6), p.062107-062107-22

Ayers, Paul W.

2005

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Indices for predicting the quality of leaving groups

Physical chemistry chemical physics : PCCP, 2005-05, Vol.7 (9), p.1918-1925

2005

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Density-functional theory calculations with correct long-range potentials

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2978-2990

2003

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Density per Particle as a Descriptor of Coulombic Systems

Proceedings of the National Academy of Sciences - PNAS, 2000-02, Vol.97 (5), p.1959-1964

Ayers, Paul W.

2000

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Electron localization functions and local measures of the covariance

Journal of Chemical Sciences, 2005-09, Vol.117 (5), p.441-454

Ayers, Paul W.

2005

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Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential

Journal of the American Chemical Society, 2001-03, Vol.123 (9), p.2007-2017

2001

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Proof-of-principle functionals for the shape function

Physical review. A, Atomic, molecular, and optical physics, 2005-06, Vol.71 (6), Article 062506

Ayers, Paul W.

2005

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On the importance of the "density per particle" (shape function) in the density functional theory

The Journal of chemical physics, 2004-06, Vol.120 (21), p.9969-9973

2004

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Local kinetic energy and local temperature in the density-functional theory of electronic structure

International journal of quantum chemistry, 2002, Vol.90 (1), p.309-326

2002

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Necessary conditions for the N-representability of pair distribution functions

International journal of quantum chemistry, 2006, Vol.106 (7), p.1487-1498

2006

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Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences

Molecular physics, 2005-08, Vol.103 (15-16), p.2061-2072

2005

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Density bifunctional theory using the mass density and the charge density

Theoretical chemistry accounts, 2006-04, Vol.115 (4), p.253-256

Ayers, Paul W.

2006

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An elementary derivation of the hard/soft-acid/base principle

Information Theory, the Shape Function, and the Hirshfeld Atom

What Is an Atom in a Molecule?

Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited

Perturbative perspectives on the chemical reaction prediction problem

Axiomatic formulations of the Hohenberg-Kohn functional

Atoms in molecules, an axiomatic approach. I. Maximum transferability

The maximum hardness principle implies the hard/soft acid/base rule

Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions

Strategies for computing chemical reactivity indices

Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function

Variational principles for describing chemical reactions: Condensed reactivity indices

Generalized density functional theories using the k -electron densities: Development of kinetic energy functionals

Indices for predicting the quality of leaving groups

Density-functional theory calculations with correct long-range potentials

Density per Particle as a Descriptor of Coulombic Systems

Electron localization functions and local measures of the covariance

Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential

Proof-of-principle functionals for the shape function

On the importance of the "density per particle" (shape function) in the density functional theory

Local kinetic energy and local temperature in the density-functional theory of electronic structure

Necessary conditions for the N-representability of pair distribution functions

Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences

Density bifunctional theory using the mass density and the charge density

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