Paul W. Ayers 个人学术档案

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Farnaz Heidar-ZadehAssistant Professor, Department of Chemistry, Queen's University, Kingston, Canada在 queensu.ca 的电子邮件经过验证
James S. M. AndersonChemistry在 mcmaster.ca 的电子邮件经过验证
Shubin LiuUniversity of North Carolina在 email.unc.edu 的电子邮件经过验证
Carlos CardenasProfessor, Universidad de Chile在 uchile.cl 的电子邮件经过验证
Ramón Alain Miranda QuintanaDepartment of Chemistry, University of Florida在 chem.ufl.edu 的电子邮件经过验证
Toon VerstraelenCenter for Molecular Modeling, Ghent Universty在 UGent.be 的电子邮件经过验证
José L. GázquezProfessor of Chemistry, Universidad Autónoma Metropolitana-Iztapalapa在 xanum.uam.mx 的电子邮件经过验证
Alberto VelaDepartment of Chemistry, Cinvestav, Mexico在 cinvestav.mx 的电子邮件经过验证
Marco Franco-PérezFacultad de Química, UNAM在 comunidad.unam.mx 的电子邮件经过验证
Pratim Kumar ChattarajDistinguished Visiting Professor, Department of Chemistry, Birla Institute of Technology Mesra在 bitmesra.ac.in 的电子邮件经过验证
stijn de baerdemackerUniversity of New Brunswick在 unb.ca 的电子邮件经过验证
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke University在 duke.edu 的电子邮件经过验证
Christophe MorellUniversity of Lyon 1在 univ-lyon1.fr 的电子邮件经过验证
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de Chile在 puc.cl 的电子邮件经过验证
Stijn FiasPost Doc. Vrije Universiteit Brussel在 vub.ac.be 的电子邮件经过验证
Juan Ignacio Rodríguez HernándezInstituto Politecnico Nacional-México在 ipn.mx 的电子邮件经过验证
Paul Andrew JohnsonUniversité Laval在 chm.ulaval.ca 的电子邮件经过验证
Helen van AggelenPrinceton University在 princeton.edu 的电子邮件经过验证
Taewon D. KimPh.D. Chemistry在 mcmaster.ca 的电子邮件经过验证
Ramon Carbó-Dorca CarréInstitute of Computational Chemistry Universitat de Girona在 udg.edu 的电子邮件经过验证

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Paul W. Ayers

Professor of Chemistry & Chemical Biology, McMaster University

在 chemistry.mcmaster.ca 的电子邮件经过验证 - 首页

theoretical chemistry numerical algorithms chemical concepts and reactivity quantum chemistry electronic structure theory


标题按引用次数排序按年份排序按标题排序	引用次数引用次数	年份
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	1015	2000
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	754	2007
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	556	2000
Perturbative perspectives on the chemical reaction prediction problem PW Ayers, JSM Anderson, LJ Bartolotti International Journal of Quantum Chemistry 101 (5), 520-534, 2005	543	2005
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	523	2000
Chemical reactivity theory: a density functional view PK Chattaraj CRC press, 2009	476	2009
What is an atom in a molecule? RG Parr, PW Ayers, RF Nalewajski The Journal of Physical Chemistry A 109 (17), 3957-3959, 2005	472	2005
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	416	2006
The physical basis of the hard/soft acid/base principle PW Ayers Faraday Discussions 135, 161-190, 2007	408	2007
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	344	2007
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	322	2020
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	285	2008
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	266	2007
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	241	2002
An elementary derivation of the hard/soft-acid/base principle PW Ayers The Journal of chemical physics 122 (14), 2005	224	2005
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	221	2009
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	209	2007
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	207	2013
Computational Medicinal Chemistry for Drug Discovery Ayers	205*
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	202	2001

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