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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
8482000
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
6152007
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
4752000
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers, JSM Anderson, LJ Bartolotti
International Journal of Quantum Chemistry 101 (5), 520-534, 2005
4582005
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
4462000
What is an atom in a molecule?
RG Parr, PW Ayers, RF Nalewajski
The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005
4272005
Chemical reactivity theory: a density functional view
PK Chattaraj
CRC press, 2009
4172009
The physical basis of the hard/soft acid/base principle
PW Ayers
Faraday Discussions 135, 161-190, 2007
3372007
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
3182006
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
2532008
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
2292007
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
2112002
Computational Medicinal Chemistry for Drug Discovery
Ayers
196*
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
1802009
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
1742001
An elementary derivation of the hard/soft-acid/base principle
PW Ayers
The Journal of chemical physics 122 (14), 141102, 2005
1722005
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
1652007
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
1642013
CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
S Wouters, W Poelmans, PW Ayers, D Van Neck
Computer Physics Communications 185 (6), 1501-1514, 2014
1522014
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
1492012
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