Paul W. Ayers

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Farnaz Heidar-ZadehAssistant Professor, Department of Chemistry, Queen's University, Kingston, CanadaAdresse e-mail validée de queensu.ca
Shubin LiuUniversity of North CarolinaAdresse e-mail validée de email.unc.edu
James S. M. AndersonChemistryAdresse e-mail validée de mcmaster.ca
Carlos CardenasProfessor, Universidad de ChileAdresse e-mail validée de uchile.cl
Ramón Alain Miranda QuintanaDepartment of Chemistry, University of FloridaAdresse e-mail validée de chem.ufl.edu
Toon VerstraelenCenter for Molecular Modeling, Ghent UniverstyAdresse e-mail validée de UGent.be
José L. GázquezProfessor of Chemistry, Universidad Autónoma Metropolitana-IztapalapaAdresse e-mail validée de xanum.uam.mx
Alberto VelaDepartment of Chemistry, Cinvestav, MexicoAdresse e-mail validée de cinvestav.mx
Marco Franco-PérezFacultad de Química, UNAMAdresse e-mail validée de comunidad.unam.mx
Pratim Kumar ChattarajDistinguished Visiting Professor, Department of Chemistry, Birla Institute of Technology MesraAdresse e-mail validée de bitmesra.ac.in
stijn de baerdemackerUniversity of New BrunswickAdresse e-mail validée de unb.ca
Paul Andrew JohnsonUniversité LavalAdresse e-mail validée de chm.ulaval.ca
Christophe MorellUniversity of Lyon 1Adresse e-mail validée de univ-lyon1.fr
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de ChileAdresse e-mail validée de puc.cl
Stijn FiasPost Doc. Vrije Universiteit BrusselAdresse e-mail validée de vub.ac.be
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityAdresse e-mail validée de duke.edu
Taewon D. KimPh.D. ChemistryAdresse e-mail validée de mcmaster.ca
Juan Ignacio RodríguezInstituto Politecnico Nacional-MéxicoAdresse e-mail validée de ipn.mx
Helen van AggelenPrinceton UniversityAdresse e-mail validée de princeton.edu
Dr. Chérif F. MattaMount Saint Vincent UniversityAdresse e-mail validée de msvu.ca

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Paul W. Ayers

Professor of Chemistry & Chemical Biology, McMaster University

Adresse e-mail validée de chemistry.mcmaster.ca - Page d'accueil

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


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	1058	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	799	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	573	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	554	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	538	2000
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	511	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	489	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	443	2006
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	431	2007
Reduced-density-matrix mechanics: with application to many-electron atoms and molecules AJ Coleman Reduced-Density-Matrix Mechanics: with applications to many-electron atoms …, 2007	382	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	380	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	294	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	276	2007
Computational Medicinal Chemistry for Drug Discovery Ayers	257*
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	246	2002
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	243	2009
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 2005	242	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	223	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	214	2007
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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