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Paul W. Ayers
Paul W. Ayers
Professor of Chemistry & Chemical Biology, McMaster University
Dirección de correo verificada de chemistry.mcmaster.ca - Página principal
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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
9822000
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
7182007
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
5422000
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers, JSM Anderson, LJ Bartolotti
International Journal of Quantum Chemistry 101 (5), 520-534, 2005
5262005
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
5032000
Chemical reactivity theory: a density functional view
PK Chattaraj
CRC press, 2009
4652009
What is an atom in a molecule?
RG Parr, PW Ayers, RF Nalewajski
The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005
4642005
The physical basis of the hard/soft acid/base principle
PW Ayers
Faraday Discussions 135, 161-190, 2007
3862007
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
3772006
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
2792008
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
2752020
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
2592007
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
2372002
Computational Medicinal Chemistry for Drug Discovery
Ayers
224*
An elementary derivation of the hard/soft-acid/base principle
PW Ayers
The Journal of chemical physics 122 (14), 2005
2122005
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
2082009
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
2052013
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
2022007
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
1972001
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
1792012
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