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Paul W. Ayers
Paul W. Ayers
Professor of Chemistry & Chemical Biology, McMaster University
Verified email at chemistry.mcmaster.ca - Homepage
Title
Cited by
Cited by
Year
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
10552000
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
7932007
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
5732000
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers, JSM Anderson, LJ Bartolotti
International Journal of Quantum Chemistry 101 (5), 520-534, 2005
5552005
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
5352000
Chemical reactivity theory: a density functional view
PK Chattaraj
CRC press, 2009
5012009
What is an atom in a molecule?
RG Parr, PW Ayers, RF Nalewajski
The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005
4852005
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
4352006
The physical basis of the hard/soft acid/base principle
PW Ayers
Faraday Discussions 135, 161-190, 2007
4262007
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
3672020
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
3652007
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
2912008
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
2752007
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
2472002
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
2462009
An elementary derivation of the hard/soft-acid/base principle
PW Ayers
The Journal of chemical physics 122 (14), 2005
2362005
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
2242013
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
2132007
Computational Medicinal Chemistry for Drug Discovery
Ayers
211*
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
2082001
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