Lista de obras - Paul W. Ayers - Dominio Público Uruguay

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

artículo científico publicado en 2019

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

A parameterized, continuum electrostatic model for predicting protein pKa values

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2009

An electron-preceding perspective on the deformation of materials

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2008

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

artículo científico publicado en 2017

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

artículo científico publicado en 2008

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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado el 21 de diciembre de 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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2012

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

artículo científico publicado en 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.

artículo científico publicado en 2000

Density scaling and relaxation of the Pauli principle.

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 2004

How ambiguous is the local kinetic energy?

artículo científico publicado en 2010

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

artículo científico publicado en 2020

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

artículo científico publicado en 2009

Indices for predicting the quality of leaving groups

artículo científico publicado en 2005

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

Legendre-transform functionals for spin-density-functional theory

artículo científico publicado en 2006

Local hardness equalization: exploiting the ambiguity.

artículo científico publicado en 2008

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

artículo científico publicado en 2012

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

artículo científico publicado en 2018

Methods for finding transition states on reduced potential energy surfaces

artículo científico publicado en 2010

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

artículo científico publicado en 2009

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 2004

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2022

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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).

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

Src homology 2 domain proteomimetics: developing phosphopeptide selective receptors

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

artículo científico publicado en 2011

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

artículo científico publicado el 7 de enero de 2012

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado el 25 de febrero de 2011

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

artículo científico publicado en 2007

The Significance of Parameters in Charge Equilibration Models.

artículo científico publicado en 2011

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory

artículo científico publicado en 2012

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

artículo científico publicado en 2018

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 2017

Thermodynamic hardness and the maximum hardness principle

artículo científico publicado en 2017

Thermodynamic responses of electronic systems

artículo científico publicado en 2017

Tribute to Paul Geerlings

artículo científico publicado en 2020

Understanding Chemical Selectivity through Well Selected Excited States

artículo científico publicado en 2020

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

artículo científico publicado en 2007

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

artículo científico publicado en 2008

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

artículo científico publicado en 2011

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

artículo científico publicado en 2001

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

artículo científico publicado en 2011

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

artículo científico publicado en 2009

What is an atom in a molecule?

artículo científico publicado en 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

artículo científico publicado en 2013

Lista de obras de 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.