Paul W. Ayers

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Coauteurs

Farnaz Heidar-ZadehDepartment of Chemistry, Queen's University, Kingston, CanadaAdresse e-mail validée de queensu.ca
James S. M. AndersonChemistryAdresse e-mail validée de mcmaster.ca
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
Shubin LiuUniversity of North CarolinaAdresse e-mail validée de email.unc.edu
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityAdresse e-mail validée de duke.edu
Pratim Kumar ChattarajProfessor of Chemistry, Indian Institute of Technology KharagpurAdresse e-mail validée de chem.iitkgp.ernet.in
stijn de baerdemackerUniversity of New BrunswickAdresse e-mail validée de unb.ca
José L. GázquezProfessor of Chemistry, Universidad Autónoma Metropolitana-IztapalapaAdresse e-mail validée de xanum.uam.mx
Marco Franco-PérezFacultad de Química, UNAMAdresse e-mail validée de comunidad.unam.mx
Paul Andrew JohnsonUniversité LavalAdresse e-mail validée de chm.ulaval.ca
Juan Ignacio Rodríguez H.ESFM-Instituto Politecnico Nacional-MéxicoAdresse e-mail validée de esfm.ipn.mx
Christophe MorellProfessor of Theoretical ChemistryAdresse e-mail validée de univ-lyon1.fr
Alberto VelaDepartment of Chemistry, Cinvestav, MexicoAdresse e-mail validée de cinvestav.mx
Helen van AggelenPrinceton UniversityAdresse e-mail validée de princeton.edu
Stijn FiasPost Doc. Vrije Universiteit BrusselAdresse e-mail validée de vub.ac.be
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de ChileAdresse e-mail validée de puc.cl
Ramon Carbó-Dorca CarréInstitute of Computational Chemistry Universitat de GironaAdresse e-mail validée de udg.edu
Steven Robert KirkProfessor, College of Chemistry and Chemical Engineering, Hunan Normal UniversityAdresse e-mail validée de hunnu.edu.cn
Debajit ChakrabortyPost Doctoral Fellow at Wake Forest UniversityAdresse e-mail validée de wfu.edu

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	732	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	523	2007
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity” PW Ayers, M Levy Theoretical Chemistry Accounts 103 (3), 353-360, 2000	430	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	428	2005
What is an atom in a molecule? RG Parr, PW Ayers, RF Nalewajski The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005	398	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	397	2000
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	314	2009
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	294	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	281	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	233	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	210	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	198	2002
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	163	2001
Computational Medicinal Chemistry for Drug Discovery Ayers	160*
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	157	2009
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	149	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	142	2013
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 141102, 2005	142	2005
Indices for predicting the quality of leaving groups PW Ayers, JSM Anderson, JI Rodriguez, Z Jawed Physical Chemistry Chemical Physics 7 (9), 1918-1925, 2005	132	2005
Local kinetic energy and local temperature in the density‐functional theory of electronic structure PW Ayers, RG Parr, A Nagy International journal of quantum chemistry 90 (1), 309-326, 2002	132	2002

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