RESEARCHER PROFILE
Paul W. Ayers
P
McMaster University
Paul W. Ayers works in Advanced Chemical Physics Studies, Advanced Physical and Chemical Molecular Interactions, Atomic and Molecular Physics, Chemical Reaction Mechanisms, Organic Chemistry Cycloaddition Reactions. Recorded institutional associations include University of Florida, McMaster University.
516Publications
22,006Citations
76H-index
Inclusion identifies researchers whose recorded research contributions may inform their university’s understanding of its research community. It does not rank individual research quality or establish current employment.
Selected research works
Up to 100 highly cited works; DOI links open the original research. Counts reflect the collected record, not real-time citation totals.
Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
2000 · 934 citationsCritical analysis and extension of the Hirshfeld atoms in molecules
2007 · 767 citationsPerturbative perspectives on the chemical reaction prediction problem
2004 · 512 citationsConceptual density functional theory: status, prospects, issues
2020 · 459 citationsDegenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
2000 · 446 citationsPerspective on "Density functional approach to the frontier-electron theory of chemical reactivity"
2000 · 440 citationsThe physical basis of the hard/soft acid/base principle
2006 · 419 citationsWhat Is an Atom in a Molecule?
2005 · 414 citationsElucidating the hard/soft acid/base principle: A perspective based on half-reactions
2006 · 371 citationsPerspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
2000 · 304 citationsDFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
2022 · 289 citationsThe dependence on and continuity of the energy and other molecular properties with respect to the number of electrons
2006 · 256 citationsAn elementary derivation of the hard/soft-acid/base principle
2005 · 255 citationsMinimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
2016 · 254 citationsChemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential
2009 · 242 citationsUnderstanding the Woodward–Hoffmann Rules by Using Changes in Electron Density
2007 · 242 citationsA New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals
2013 · 232 citationsVariational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential
2001 · 222 citationsVariational principles for describing chemical reactions: Condensed reactivity indices
2002 · 211 citationsCritical thoughts on computing atom condensed Fukui functions
2007 · 202 citationsThe Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
2012 · 201 citationsA high performance grid-based algorithm for computing QTAIM properties
2009 · 185 citationsCheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
2014 · 181 citationsInformation-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes
2017 · 173 citationsLocal kinetic energy and local temperature in the density‐functional theory of electronic structure
2002 · 167 citations