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
Carlos CardenasProfessor, Universidad de ChileVerified email at uchile.cl
Shubin LiuUniversity of North CarolinaVerified email at email.unc.edu
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
Marco Franco-PérezFacultad de Química, UNAMVerified email at comunidad.unam.mx
Alberto VelaDepartment of Chemistry, Cinvestav, MexicoVerified email at cinvestav.mx
Pratim Kumar ChattarajDistinguished Visiting Professor, Department of Chemistry, Birla Institute of Technology MesraVerified email at bitmesra.ac.in
stijn de baerdemackerUniversity of New BrunswickVerified email at unb.ca
Stijn FiasPost Doc. Vrije Universiteit BrusselVerified email at vub.ac.be
Christophe MorellUniversity of Lyon 1Verified email at univ-lyon1.fr
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de ChileVerified email at puc.cl
Paul Andrew JohnsonUniversité LavalVerified email at chm.ulaval.ca
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
Taewon D. KimPh.D. ChemistryVerified email at mcmaster.ca

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	942	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	688	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	526	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	508	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	489	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	456	2005
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	455	2009
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	372	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), 2006	363	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	274	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	252	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	233	2020
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	231	2002
Computational Medicinal Chemistry for Drug Discovery Ayers	214*
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 2005	197	2005
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	196	2013
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
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	193	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), 2007	191	2007
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	172	2012

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