עקוב אחר
Paul W. Ayers
Paul W. Ayers
Professor of Chemistry & Chemical Biology, McMaster University
כתובת אימייל מאומתת בדומיין chemistry.mcmaster.ca - דף הבית
כותרת
צוטט על ידי
צוטט על ידי
שנה
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
10542000
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
7982007
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
5722000
Perturbative perspectives on the chemical reaction prediction problem‏
PW Ayers, JSM Anderson, LJ Bartolotti‏
International Journal of Quantum Chemistry 101 (5), 520-534, 2005‏
5532005
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
5362000
Chemical reactivity theory: a density functional view‏
PK Chattaraj‏
CRC press, 2009‏
5082009
What is an atom in a molecule?‏
RG Parr, PW Ayers, RF Nalewajski‏
The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005‏
4892005
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
4412006
The physical basis of the hard/soft acid/base principle‏
PW Ayers‏
Faraday Discussions 135, 161-190, 2007‏
4292007
Reduced-density-matrix mechanics: with application to many-electron atoms and molecules‏
AJ Coleman‏
Reduced-Density-Matrix Mechanics: with applications to many-electron atoms …, 2007‏
3822007
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
3772020
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
2922008
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
2762007
Computational Medicinal Chemistry for Drug Discovery‏
Ayers‏
257*
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
2462002
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
2422009
An elementary derivation of the hard/soft-acid/base principle‏
PW Ayers‏
The Journal of chemical physics 122 (14), 2005‏
2382005
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
2202013
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
2142007
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
2062001
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מאמרים 1–20