List of works - Paul W. Ayers

A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients

scientific article published on 20 February 2019

A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation

A parameterized, continuum electrostatic model for predicting protein pKa values

scientific article published on 9 May 2011

A physically motivated sparse cubature scheme with applications to molecular density-functional theory

A reference-free stockholder partitioning method based on the force on electrons

scientific article published on 19 November 2017

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

scientific article published on 15 February 2011

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.

scientific article published in February 2013

Alternatives to the electron density for describing Coulomb systems

scientific article published on 01 April 2007

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

scientific article published on 01 February 2005

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

scientific article published in May 2009

An electron-preceding perspective on the deformation of materials

scientific article published on 01 April 2009

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

scientific article published on 01 April 2005

Application of the electron density force to chemical reactivity

scientific article published on 18 April 2011

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

scientific article published on 23 January 2012

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

scientific article published on 01 August 2008

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.

scientific article published in October 2017

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

scientific article published on 01 July 2008

Can one oxidize an atom by reducing the molecule that contains it?

scientific article published on 14 June 2006

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.

scientific article published in September 2009

Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential

scientific article published on 01 July 2009

Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

scientific article

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

scientific article published on December 21, 2010

Communication: Two types of flat-planes conditions in density functional theory

scientific article published on 01 July 2016

Computational Study of the Binding Modes of Caffeine to the Adenosine A2AReceptor

scientific article published on 09 November 2011

Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

scientific article published on 01 June 2007

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

scientific article published on 01 June 2007

Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator

scientific article published on 01 March 2007

Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails

scientific article published on 01 March 2007

Considerations on describing non-singlet spin states in variational second order density matrix methods.

scientific article published in January 2012

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

scientific article published in July 2009

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

scientific article published on 01 May 2000

Density per particle as a descriptor of Coulombic systems.

scholarly article

Density scaling and relaxation of the Pauli principle.

scientific article published in March 2007

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

scientific article published in October 2009

Do the local softness and hardness indicate the softest and hardest regions of a molecule?

scientific article published on 01 January 2008

Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces

scientific article published in May 2010

Elementary Derivation of the “|Δμ| Big Is Good” Rule

scientific article published on 20 July 2018

Elucidating the hard/soft acid/base principle: a perspective based on half-reactions

scientific article published on 01 May 2006

Empirical prediction of protein pKa values with residue mutation

scientific article published on 27 April 2011

Evidence for Rigid Binding of Rhodamine 6G to Silica Surfaces in Aqueous Solution Based on Fluorescence Anisotropy Decay Analysis

article

Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.

scientific article published in May 2009

Fanpy: A python library for prototyping multideterminant methods in <i>ab initio</i> quantum chemistry

scientific article published in 2022

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

scientific article published on 15 September 2011

Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants

scientific article

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

scientific article published in September 2017

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

scientific article

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.

scientific article published on 25 June 2007

Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions.

scientific article published in February 2006

Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method.

scientific article published in October 2004

How ambiguous is the local kinetic energy?

scientific article published in August 2010

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

scientific article published on 27 December 2020

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.

scientific article published in July 2009

Indices for predicting the quality of leaving groups

scientific article published on 01 May 2005

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

scientific article published on 16 January 2012

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

scientific article published on 17 November 2017

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

article

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

scientific article published on 01 October 2012

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging.

scientific article

Legendre-transform functionals for spin-density-functional theory

scientific article published in June 2006

Local hardness equalization: exploiting the ambiguity.

scientific article published in May 2008

Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations.

scientific article published in April 2012

Method for making 2-electron response reduced density matrices approximately N-representable.

scientific article

Methods for finding transition states on reduced potential energy surfaces

scientific article published on June 2010

Moving least-squares enhanced Shepard interpolation for the fast marching and string methods

scientific article published on 01 January 2009

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

scientific article published on 18 June 2012

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.

scientific article published in June 2008

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

scientific article published on 01 June 2004

Orbital energies and nuclear forces in DFT: Interpretation and validation

scientific article published on 10 December 2020

Phosphopeptide selective coordination complexes as promising SRC homology 2 domain mimetics

scientific article

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

scientific article published on 01 June 2011

Potential functionals: dual to density functionals and solution to the v-representability problem

scientific article published on 09 April 2004

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.

scientific article published in September 2009

Practical calculation of molecular acidity with the aid of a reference molecule

scientific article published on 03 February 2011

Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator

scientific article published on 27 March 2007

Procrustes: A python library to find transformations that maximize the similarity between matrices

scientific article published in 2022

Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase

scientific article published on 06 December 2010

Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian

scientific article published on 19 October 2011

Quasi-Newton parallel geometry optimization methods.

scientific article published on July 2010

Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r)

scientific article published on 23 October 2008

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

scientific article published on 01 May 2011

Relationships between the third-order reactivity indicators in chemical density-functional theory

scientific article published on 01 June 2009

Removing electrons can increase the electron density: a computational study of negative Fukui functions

scientific article published on 19 September 2007

Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]

article

Richardson-Gaudin mean-field for strong correlation in quantum chemistry

scientific article published on 01 September 2020

Robert G. Parr (1921-2017)

Robert G. Parr (1921-2017).

scientific article

Should negative electron affinities be used for evaluating the chemical hardness?

scientific article published on 26 November 2010

Spin-Potential Functional Formalism for Current-Carrying Noncollinear Magnetic Systems

scientific article published in Physical Review Letters

Src homology 2 domain proteomimetics: developing phosphopeptide selective receptors

Stability conditions for density functional reactivity theory: an interpretation of the total local hardness

scientific article published on 21 January 2011

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

scientific article published on January 7, 2012

Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.

scientific article

Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas

scientific article published on 01 November 2012

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms ⬇️

scientific article published on February 25, 2011

The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data.

scientific article

The Significance of Parameters in Charge Equilibration Models.

scientific article published on 2 May 2011

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory

scientific article

The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion

scientific article published on 9 January 2018

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

scientific article published on 01 August 2005

The physical basis of the hard/soft acid/base principle

scientific article published on 01 January 2007

The unconstrained local hardness: an intriguing quantity, beset by problems

scientific article published on 10 October 2011

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy.

scientific article

Thermodynamic hardness and the maximum hardness principle

scientific article

Thermodynamic responses of electronic systems

scientific article published in September 2017

Tribute to Paul Geerlings

scientific article published on 01 June 2020

Understanding Chemical Selectivity through Well Selected Excited States

scientific article published on 21 January 2020

Understanding the Woodward–Hoffmann Rules by Using Changes in Electron Density

scientific article (publication date: 5 October 2007)

Universal mathematical identities in density functional theory: results from three different spin-resolved representations

scientific article published in May 2008

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

scientific article published on 21 June 2011

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

scientific article published in March 2001

Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency

scientific article published in February 2011

Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies

scientific article published in July 2009

What is an atom in a molecule?

scientific article published on 01 May 2005

Woodward-Hoffmann rules in density functional theory: initial hardness response

scientific article published on 01 December 2006

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

scientific article published on 22 January 2013

List of works by Paul W. Ayers

A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients

A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation

A parameterized, continuum electrostatic model for predicting protein pKa values

A physically motivated sparse cubature scheme with applications to molecular density-functional theory

A reference-free stockholder partitioning method based on the force on electrons

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.

Alternatives to the electron density for describing Coulomb systems

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

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

An electron-preceding perspective on the deformation of materials

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

Application of the electron density force to chemical reactivity

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

Can one oxidize an atom by reducing the molecule that contains it?

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.

Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential

Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

Communication: Two types of flat-planes conditions in density functional theory

Computational Study of the Binding Modes of Caffeine to the Adenosine A2AReceptor

Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator

Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails

Considerations on describing non-singlet spin states in variational second order density matrix methods.

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

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

Density per particle as a descriptor of Coulombic systems.

Density scaling and relaxation of the Pauli principle.

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

Do the local softness and hardness indicate the softest and hardest regions of a molecule?

Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces

Elementary Derivation of the “|Δμ| Big Is Good” Rule

Elucidating the hard/soft acid/base principle: a perspective based on half-reactions

Empirical prediction of protein pKa values with residue mutation

Evidence for Rigid Binding of Rhodamine 6G to Silica Surfaces in Aqueous Solution Based on Fluorescence Anisotropy Decay Analysis

Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.

Fanpy: A python library for prototyping multideterminant methods in <i>ab initio</i> quantum chemistry

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants

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

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.

Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions.

Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method.

How ambiguous is the local kinetic energy?

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.

Indices for predicting the quality of leaving groups

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging.

Legendre-transform functionals for spin-density-functional theory

Local hardness equalization: exploiting the ambiguity.

Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations.

Method for making 2-electron response reduced density matrices approximately N-representable.

Methods for finding transition states on reduced potential energy surfaces

Moving least-squares enhanced Shepard interpolation for the fast marching and string methods

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

Nine questions on energy decomposition analysis

Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.

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

Orbital energies and nuclear forces in DFT: Interpretation and validation

Phosphopeptide selective coordination complexes as promising SRC homology 2 domain mimetics

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

Potential functionals: dual to density functionals and solution to the v-representability problem

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.

Practical calculation of molecular acidity with the aid of a reference molecule

Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator

Procrustes: A python library to find transformations that maximize the similarity between matrices

Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase

Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian

Quasi-Newton parallel geometry optimization methods.