Paul W. Ayers
Paul W. Ayers
Professor of Chemistry & Chemical Biology, McMaster University
Verified email at chemistry.mcmaster.ca - Homepage
TitleCited byYear
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
6512000
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
4422007
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
PW Ayers, M Levy
Theoretical Chemistry Accounts 103 (3-4), 353-360, 2000
3922000
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers, JSM Anderson, LJ Bartolotti
International Journal of Quantum Chemistry 101 (5), 520-534, 2005
3892005
What is an atom in a molecule?
RG Parr, PW Ayers, RF Nalewajski
The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005
3622005
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
3592000
Chemical reactivity theory: a density functional view
PK Chattaraj
CRC press, 2009
2832009
The physical basis of the hard/soft acid/base principle
PW Ayers
Faraday Discussions 135, 161-190, 2007
2682007
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
2432006
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
2232008
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
1932002
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
1892007
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
1522001
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
1452009
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
1382007
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
1252002
An elementary derivation of the hard/soft-acid/base principle
PW Ayers
The Journal of chemical physics 122 (14), 141102, 2005
1212005
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
1212005
Density per particle as a descriptor of Coulombic systems
PW Ayers
Proceedings of the National Academy of Sciences of the United States of …, 2000
1212000
Uniqueness and basis set dependence of iterative Hirshfeld charges
P Bultinck, PW Ayers, S Fias, K Tiels, C Van Alsenoy
Chemical physics letters 444 (1-3), 205-208, 2007
1152007
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