Paul W. Ayers

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

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	921	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), 144111, 2007	668	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	516	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	506	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	483	2000
What is an atom in a molecule? RG Parr, PW Ayers, RF Nalewajski The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005	452	2005
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	448	2009
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	369	2007
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), 194107, 2006	354	2006
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	271	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	248	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	229	2002
Computational Medicinal Chemistry for Drug Discovery Ayers	207*
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	204	2020
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	195	2009
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 141102, 2005	192	2005
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	191	2001
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), 034102, 2007	183	2007
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	182	2013
The Woodward–Hoffmann rules reinterpreted by conceptual density functional theory P Geerlings, PW Ayers, A Toro-Labbé, PK Chattaraj, F De Proft Accounts of chemical research 45 (5), 683-695, 2012	164	2012

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