Paul W. Ayers

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Farnaz Heidar-ZadehAssistant Professor, Department of Chemistry, Queen's University, Kingston, CanadaVerified email at queensu.ca
James S. M. AndersonChemistryVerified email at mcmaster.ca
Shubin LiuUniversity of North CarolinaVerified email at email.unc.edu
Carlos CardenasProfessor, Universidad de ChileVerified email at uchile.cl
Ramón Alain Miranda QuintanaDepartment of Chemistry, University of FloridaVerified email at chem.ufl.edu
Toon VerstraelenCenter for Molecular Modeling, Ghent UniverstyVerified email at UGent.be
José L. GázquezProfessor of Chemistry, Universidad Autónoma Metropolitana-IztapalapaVerified email at xanum.uam.mx
Alberto VelaDepartment of Chemistry, Cinvestav, MexicoVerified email at cinvestav.mx
Marco Franco-PérezFacultad de Química, UNAMVerified email at comunidad.unam.mx
stijn de baerdemackerUniversity of New BrunswickVerified email at unb.ca
Pratim Kumar ChattarajDistinguished Visiting Professor, Department of Chemistry, Birla Institute of Technology MesraVerified email at bitmesra.ac.in
Paul Andrew JohnsonUniversité LavalVerified email at chm.ulaval.ca
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
Christophe MorellUniversity of Lyon 1Verified email at univ-lyon1.fr
Stijn FiasPost Doc. Vrije Universiteit BrusselVerified email at vub.ac.be
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de ChileVerified email at puc.cl
Juan Ignacio RodríguezInstituto Politecnico Nacional-MéxicoVerified email at ipn.mx
Taewon D. KimPh.D. ChemistryVerified email at mcmaster.ca
Helen van AggelenPrinceton UniversityVerified email at princeton.edu
Ramon Carbó-Dorca CarréInstitute of Computational Chemistry Universitat de GironaVerified email at udg.edu

Paul W. Ayers

Professor of Chemistry & Chemical Biology, McMaster University

Verified email at chemistry.mcmaster.ca - Homepage

theoretical chemistry numerical algorithms chemical concepts and reactivity quantum chemistry electronic structure theory


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Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited PW Ayers, RG Parr Journal of the American Chemical Society 122 (9), 2010-2018, 2000	1038	2000
Critical analysis and extension of the Hirshfeld atoms in molecules P Bultinck, C Van Alsenoy, PW Ayers, R Carbó-Dorca The Journal of chemical physics 126 (14), 2007	778	2007
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity” Parr RG, Yang W (1984) J Am Chem Soc 106: 4049–4050 PW Ayers, M Levy Theoretical Chemistry Accounts 103, 353-360, 2000	567	2000
Perturbative perspectives on the chemical reaction prediction problem PW Ayers, JSM Anderson, LJ Bartolotti International Journal of Quantum Chemistry 101 (5), 520-534, 2005	553	2005
Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory W Yang, Y Zhang, PW Ayers Physical Review Letters 84 (22), 5172, 2000	531	2000
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	492	2009
What is an atom in a molecule? RG Parr, PW Ayers, RF Nalewajski The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005	479	2005
Elucidating the hard/soft acid/base principle: a perspective based on half-reactions PW Ayers, RG Parr, RG Pearson The Journal of chemical physics 124 (19), 2006	431	2006
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	421	2007
Reduced-density-matrix mechanics: with application to many-electron atoms and molecules AJ Coleman, M Rosina, DA Mazziotti, RM Erdahl, BJ Braams, JK Percus, ... John Wiley & Sons, Inc. 134, 1-9, 2007	354	2007
Conceptual density functional theory: status, prospects, issues P Geerlings, E Chamorro, PK Chattaraj, F De Proft, JL Gázquez, S Liu, ... Theoretical Chemistry Accounts 139 (2), 36, 2020	347	2020
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons PW Ayers Journal of Mathematical Chemistry 43 (1), 285-303, 2008	290	2008
Understanding the Woodward–Hoffmann rules by using changes in electron density PW Ayers, C Morell, F De Proft, P Geerlings Chemistry–A European Journal 13 (29), 8240-8247, 2007	273	2007
Variational principles for describing chemical reactions: Condensed reactivity indices PW Ayers, RC Morrison, RK Roy The Journal of chemical physics 116 (20), 8731-8744, 2002	245	2002
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 2005	235	2005
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential C Cárdenas, N Rabi, PW Ayers, C Morell, P Jaramillo, P Fuentealba The Journal of Physical Chemistry A 113 (30), 8660-8667, 2009	233	2009
A new mean-field method suitable for strongly correlated electrons: Computationally facile antisymmetric products of nonorthogonal geminals PA Limacher, PW Ayers, PA Johnson, S De Baerdemacker, D Van Neck, ... Journal of chemical theory and computation 9 (3), 1394-1401, 2013	219	2013
Critical thoughts on computing atom condensed Fukui functions P Bultinck, S Fias, C Van Alsenoy, PW Ayers, R Carbó-Dorca The Journal of chemical physics 127 (3), 2007	211	2007
Computational Medicinal Chemistry for Drug Discovery Ayers	208*
Variational principles for describing chemical reactions. Reactivity indices based on the external potential PW Ayers, RG Parr Journal of the American Chemical Society 123 (9), 2007-2017, 2001	206	2001

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