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Paul W. Ayers

Paul W. Ayers

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Chemistry
Canada
2025

D-Index & Metrics

Chemistry

D-Index
80
Citations
22250
World Ranking
3428
National Ranking
81

Research.com Recognitions

  • 2025 - Research.com Chemistry in Canada Leader Award
  • 2022 - Research.com Chemistry in Canada Leader Award
  • 2008 - Fellow of Alfred P. Sloan Foundation

Overview

Paul W. Ayers is affiliated with McMaster University in Canada. Their research spans multiple fields, predominantly within physics and chemistry, with a focus on atomic and molecular physics, optics, materials chemistry, organic chemistry, physical and theoretical chemistry, and computational theory and mathematics.

The scientist has contributed extensively to several research topics, including:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Crystallography and Molecular Interactions
  • Free Radicals and Antioxidants
  • Molecular Spectroscopy and Chirality

Recent papers associated with Paul W. Ayers include:

  • Conceptual density functional theory: status, prospects, issues, 2020, Theoretical Chemistry Accounts
  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, 2022, Physical Chemistry Chemical Physics
  • A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors, 2021, Scientific Data
  • Richardson-Gaudin mean-field for strong correlation in quantum chemistry, 2020, The Journal of Chemical Physics
  • Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles, 2022, Frontiers in Chemistry

Frequent co-authors collaborating with Paul W. Ayers are:

  • Shubin Liu
  • Farnaz Heidar-Zadeh
  • Ramón Alain Miranda-Quintana
  • Dongbo Zhao
  • Yilin Zhao

The scientist has contributed multiple publications to several notable venues including:

  • The Journal of Chemical Physics
  • arXiv (Cornell University)
  • Theoretical Chemistry Accounts
  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry A

Among published book works, Paul W. Ayers has a book released by Springer Nature titled Electron Localization-Delocalization Matrices (2024).

Their academic recognition includes receiving the title of Fellow of the Alfred P. Sloan Foundation in 2008.

Best Publications

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

    Paul W. Ayers;Robert G. Parr

  • Critical analysis and extension of the Hirshfeld atoms in molecules

    Patrick Bultinck;Christian Van Alsenoy;Paul W. Ayers;Ramon Carbó-Dorca

  • Perturbative perspectives on the chemical reaction prediction problem

    Paul W. Ayers;James S. M. Anderson;Libero J. Bartolotti

  • What is an atom in a molecule

    Robert G. Parr;Paul W. Ayers;Roman F. Nalewajski

  • Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory

    Weitao Yang;Yingkai Zhang;Paul W. Ayers

  • Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”

    Paul W. Ayers;Mel Levy

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

    Paul W. Ayers

  • Conceptual density functional theory: status, prospects, issues

    Paul Geerlings;Eduardo Chamorro;Pratim Kumar Chattaraj;Frank De Proft

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

    Paul W. Ayers;Robert G. Parr;Ralph G. Pearson

  • The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons

    Paul W. Ayers

  • Understanding the Woodward-Hoffmann rules by using changes in electron density.

    Paul W. Ayers;Christophe Morell;Frank De Proft;Paul Geerlings

  • Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

    Carlos Cárdenas;Nataly Rabi;Paul W. Ayers;Christophe Morell

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

    Paul W. Ayers

  • A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

    Peter A. Limacher;Paul W. Ayers;Paul A. Johnson;Stijn De Baerdemacker

  • Variational principles for describing chemical reactions: Condensed reactivity indices

    Paul W. Ayers;Robert C. Morrison;Ram K. Roy

  • Minimal basis iterative stockholder : atoms in molecules for force-field development

    Toon Verstraelen;Steven Vandenbrande;Farnaz Heidar-Zadeh;Louis Vanduyfhuys

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

    Paul W. Ayers;Robert G. Parr

  • Critical thoughts on computing atom condensed Fukui functions.

    Patrick Bultinck;Stijn Fias;Christian Van Alsenoy;Paul W. Ayers

  • How ambiguous is the local kinetic energy

    James S. M. Anderson;Paul W. Ayers;Juan I. Rodriguez Hernandez

  • The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

    Paul Geerlings;Paul W. Ayers;Alejandro Toro-Labbé;Pratim K. Chattaraj

  • 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

    James S. M. Anderson;Junia Melin;Paul W. Ayers

Frequent Co-Authors

Patrick Bultinck
Patrick Bultinck Ghent University
Michel Waroquier
Michel Waroquier Ghent University
Paul Geerlings
Paul Geerlings Vrije Universiteit Brussel
Shubin Liu
Shubin Liu University of North Carolina at Chapel Hill
Frank De Proft
Frank De Proft Vrije Universiteit Brussel
Robert G. Parr
Robert G. Parr University of North Carolina at Chapel Hill
Alberto Vela
Alberto Vela CINVESTAV
Alejandro Toro-Labbé
Alejandro Toro-Labbé Pontificia Universidad Católica de Chile
Chérif F. Matta
Chérif F. Matta Mount Saint Vincent University

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