Paul W. Ayers, Ph.D. - Publications

Affiliations: 
2001 University of North Carolina, Chapel Hill, Chapel Hill, NC 
 2002- McMaster University, Hamilton, ON, Canada 
Area:
theoretical chemistry
Website:
http://www.chemistry.mcmaster.ca/ayers/1_Paul/about.html

191 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/jcc.26003  1
2018 Anderson JSM, Rodríguez JI, Ayers PW, Trujillo-González DE, Goetz AW, Autschbach J, Castillo-Alvarado FL, Yamashita K. Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30393899 DOI: 10.1002/chem.201804464  0.68
2018 Miranda-Quintana RA, Ayers PW. Note: Maximum hardness and minimum electrophilicity principles. The Journal of Chemical Physics. 148: 196101. PMID 30307236 DOI: 10.1063/1.5033964  0.68
2018 Miranda-Quintana RA, Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Chemical hardness: Temperature dependent definitions and reactivity principles. The Journal of Chemical Physics. 149: 124110. PMID 30278682 DOI: 10.1063/1.5040889  0.68
2018 Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW. Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness. Journal of Molecular Modeling. 24: 285. PMID 30238252 DOI: 10.1007/s00894-018-3823-4  0.56
2018 Deb J, Paul D, Sarkar U, Ayers PW. Characterizing the sensitivity of bonds to the curvature of carbon nanotubes. Journal of Molecular Modeling. 24: 249. PMID 30132148 DOI: 10.1007/s00894-018-3793-6  0.36
2018 Huang Y, Liu L, Rong C, Lu T, Ayers PW, Liu S. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. Journal of Molecular Modeling. 24: 213. PMID 30032451 DOI: 10.1007/s00894-018-3721-9  0.96
2018 Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW. Elementary Derivation of the "|Δμ| Big Is Good" Rule. The Journal of Physical Chemistry Letters. 4344-4348. PMID 29944379 DOI: 10.1021/acs.jpclett.8b01312  1
2018 Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW. Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI. Physical Chemistry Chemical Physics : Pccp. PMID 29503988 DOI: 10.1039/c7cp07974e  0.56
2018 Lanssens C, Ayers PW, Van Neck D, De Baerdemacker S, Gunst K, Bultinck P. Method for making 2-electron response reduced density matrices approximately N-representable. The Journal of Chemical Physics. 148: 084104. PMID 29495792 DOI: 10.1063/1.4994618  0.64
2018 Anderson JSM, Ayers PW. The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. Journal of Computational Chemistry. PMID 29315672 DOI: 10.1002/jcc.25135  0.68
2018 Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy. Journal of Chemical Theory and Computation. PMID 29268007 DOI: 10.1021/acs.jctc.7b00940  0.56
2018 Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vöhringer-Martinez E, Bultinck P. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The Journal of Physical Chemistry. A. PMID 29148815 DOI: 10.1021/acs.jpca.7b08966  1
2017 Heidar-Zadeh F, Ayers PW, Bultinck P. Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods. Journal of Molecular Modeling. 23: 348. PMID 29164339 DOI: 10.1007/s00894-017-3514-6  1
2017 Fias S, Heidar-Zadeh F, Anderson JSM, Ayers PW, Parr RG. A reference-free stockholder partitioning method based on the force on electrons. Journal of Computational Chemistry. PMID 29151263 DOI: 10.1002/jcc.25114  1
2017 Fias S, Heidar-Zadeh F, Geerlings P, Ayers PW. Chemical transferability of functional groups follows from the nearsightedness of electronic matter. Proceedings of the National Academy of Sciences of the United States of America. 114: 11633-11638. PMID 29078266 DOI: 10.1073/pnas.1615053114  1
2017 Zhou PP, Liu S, Ayers PW, Zhang RQ. Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of Chemical Physics. 147: 134303. PMID 28987121 DOI: 10.1063/1.5004406  0.96
2017 Miranda-Quintana RA, Chattaraj PK, Ayers PW. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of Chemical Physics. 147: 124103. PMID 28964021 DOI: 10.1063/1.4996443  1
2017 Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Thermodynamic responses of electronic systems. The Journal of Chemical Physics. 147: 094105. PMID 28886628 DOI: 10.1063/1.4999761  0.56
2017 Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Thermodynamic hardness and the maximum hardness principle. The Journal of Chemical Physics. 147: 074113. PMID 28830183 DOI: 10.1063/1.4998701  0.56
2017 Miranda-Quintana RA, González MM, Hernández-Castillo D, Montero-Cabrera LA, Ayers PW, Morell C. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. Journal of Molecular Modeling. 23: 236. PMID 28735497 DOI: 10.1007/s00894-017-3382-0  0.68
2017 Patel AHG, Mohammed AAK, Limacher PA, Ayers PW. Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants. The Journal of Physical Chemistry. A. PMID 28632384 DOI: 10.1021/acs.jpca.7b04049  0.56
2017 Franco-Pérez M, Polanco-Ramírez CA, Ayers PW, Gázquez JL, Vela A. New Fukui, dual and hyper-dual kernels as bond reactivity descriptors. Physical Chemistry Chemical Physics : Pccp. PMID 28598466 DOI: 10.1039/c7cp02613g  0.56
2017 Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28497136 DOI: 10.1039/c7cp00692f  0.56
2017 Polanco-Ramírez CA, Franco-Pérez M, Carmona-Espíndola J, Gázquez JL, Ayers PW. Revisiting the definition of local hardness and hardness kernel. Physical Chemistry Chemical Physics : Pccp. PMID 28453014 DOI: 10.1039/c7cp00691h  0.56
2017 Franco-Pérez M, Heidar-Zadeh F, Ayers PW, Gázquez JL, Vela A. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Physical Chemistry Chemical Physics : Pccp. PMID 28429010 DOI: 10.1039/c7cp00224f  1
2017 Liu Y, Patel AH, Burger SK, Ayers PW. Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase. Journal of Molecular Modeling. 23: 155. PMID 28382418 DOI: 10.1007/s00894-017-3324-x  1
2017 Boguslawski K, Réal F, Tecmer P, Duperrouzel C, Gomes AS, Legeza Ö, Ayers PW, Vallet V. On the multi-reference nature of plutonium oxides: PuO2(2+), PuO2, PuO3 and PuO2(OH)2. Physical Chemistry Chemical Physics : Pccp. PMID 28116368 DOI: 10.1039/c6cp05429c  0.4
2016 Heidar-Zadeh F, Miranda-Quintana RA, Verstraelen T, Bultinck P, Ayers PW. When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory. Journal of Chemical Theory and Computation. 12: 5777-5787. PMID 27951679 DOI: 10.1021/acs.jctc.6b00494  1
2016 Anderson JS, Rodríguez JI, Ayers PW, Götz AW. Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. Journal of Computational Chemistry. PMID 27862042 DOI: 10.1002/jcc.24520  1
2016 Cárdenas C, Heidar-Zadeh F, Ayers PW. Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series. Physical Chemistry Chemical Physics : Pccp. 18: 25721-25734. PMID 27711480 DOI: 10.1039/c6cp04533b  1
2016 Miranda-Quintana RA, Martínez González M, Ayers PW. Electronegativity and redox reactions. Physical Chemistry Chemical Physics : Pccp. PMID 27451962 DOI: 10.1039/c6cp03213c  0.68
2016 Ryabinkin IG, Kohut SV, Cuevas-Saavedra R, Ayers PW, Staroverov VN. Response to "Comment on 'Kohn-Sham exchange-correlation potentials from second-order reduced density matrices'" [J. Chem. Phys. 145, 037101 (2016)]. The Journal of Chemical Physics. 145: 037102. PMID 27448911 DOI: 10.1063/1.4958623  1
2016 Yang XD, Patel AH, Miranda-Quintana RA, Heidar-Zadeh F, González-Espinoza CE, Ayers PW. Communication: Two types of flat-planes conditions in density functional theory. The Journal of Chemical Physics. 145: 031102. PMID 27448863 DOI: 10.1063/1.4958636  1
2016 Verstraelen T, Vandenbrande S, Heidar-Zadeh F, Vanduyfhuys L, Van Speybroeck V, Waroquier M, Ayers PW. Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. Journal of Chemical Theory and Computation. PMID 27385073 DOI: 10.1021/acs.jctc.6b00456  1
2016 Miranda-Quintana RA, Ayers PW. Interpolation of property-values between electron numbers is inconsistent with ensemble averaging. The Journal of Chemical Physics. 144: 244112. PMID 27369502 DOI: 10.1063/1.4953557  0.68
2016 Miranda-Quintana RA, Ayers PW. Fractional electron number, temperature, and perturbations in chemical reactions. Physical Chemistry Chemical Physics : Pccp. PMID 27196980 DOI: 10.1039/c6cp00939e  0.68
2016 Anderson JS, Melin J, Ayers PW. Using the general-purpose reactivity indicator: challenging examples. Journal of Molecular Modeling. 22: 57. PMID 26883884 DOI: 10.1007/s00894-016-2910-7  0.68
2015 Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Local and linear chemical reactivity response functions at finite temperature in density functional theory. The Journal of Chemical Physics. 143: 244117. PMID 26723661 DOI: 10.1063/1.4938422  0.56
2015 Cuevas-Saavedra R, Ayers PW, Staroverov VN. Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. The Journal of Chemical Physics. 143: 244116. PMID 26723660 DOI: 10.1063/1.4937943  1
2015 Ayers PW, Levy M, Nagy Á. Communication: Kohn-Sham theory for excited states of Coulomb systems. The Journal of Chemical Physics. 143: 191101. PMID 26590518 DOI: 10.1063/1.4934963  1
2015 Boguslawski K, Ayers PW. Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals. Journal of Chemical Theory and Computation. 11: 5252-61. PMID 26574319 DOI: 10.1021/acs.jctc.5b00776  0.4
2015 Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures. The Journal of Chemical Physics. 143: 154103. PMID 26493893 DOI: 10.1063/1.4932539  0.56
2015 Wu Z, Rong C, Lu T, Ayers PW, Liu S. Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective. Physical Chemistry Chemical Physics : Pccp. PMID 26412416 DOI: 10.1039/c5cp04442a  0.96
2015 Tecmer P, Boguslawski K, Ayers PW. Singlet ground state actinide chemistry with geminals. Physical Chemistry Chemical Physics : Pccp. 17: 14427-36. PMID 25974313 DOI: 10.1039/c4cp05293e  0.4
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 11110-1. PMID 25826700 DOI: 10.1039/c5cp90049b  1
2015 Heidar-Zadeh F, Ayers PW. How pervasive is the Hirshfeld partitioning? The Journal of Chemical Physics. 142: 044107. PMID 25637969 DOI: 10.1063/1.4905123  1
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 4977-88. PMID 25592375 DOI: 10.1039/c4cp05609d  1
2015 Stuart D, Tecmer P, Ayers PW, Boguslawski K. The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes Rsc Advances. 5: 84311-84320. DOI: 10.1039/c5ra17507k  1
2015 Duperrouzel C, Tecmer P, Boguslawski K, Barcza G, Legeza Ö, Ayers PW. A quantum informational approach for dissecting chemical reactions Chemical Physics Letters. 621: 160-164. DOI: 10.1016/j.cplett.2015.01.005  0.4
2015 Wouters S, Poelmans W, De Baerdemacker S, Ayers PW, Van Neck D. CheMPS2: Improved DMRG-SCF routine and correlation functions Computer Physics Communications. 191: 235-237. DOI: 10.1016/j.cpc.2015.01.007  0.48
2015 Sumar I, Cook R, Ayers PW, Matta CF. AIMLDM: A program to generate and analyze electron localization-delocalization matrices (LDMs) Computational and Theoretical Chemistry. 1070: 55-67. DOI: 10.1016/j.comptc.2015.07.014  1
2015 Ayers PW, Jenkins S. Bond metallicity measures Computational and Theoretical Chemistry. 1053: 112-122. DOI: 10.1016/j.comptc.2014.10.040  1
2015 Zhao Y, Boguslawski K, Tecmer P, Duperrouzel C, Barcza G, Legeza Ö, Ayers PW. Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches Theoretical Chemistry Accounts. 134. DOI: 10.1007/s00214-015-1726-3  0.4
2014 Boguslawski K, Tecmer P, Bultinck P, De Baerdemacker S, Van Neck D, Ayers PW. Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. Journal of Chemical Theory and Computation. 10: 4873-82. PMID 26584374 DOI: 10.1021/ct500759q  0.64
2014 Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States. Journal of Chemical Theory and Computation. 10: 202-10. PMID 26579903 DOI: 10.1021/ct400874d  0.64
2014 Verstraelen T, Vandenbrande S, Ayers PW. Direct computation of parameters for accurate polarizable force fields. The Journal of Chemical Physics. 141: 194114. PMID 25416881 DOI: 10.1063/1.4901513  0.4
2014 Heidar-Zadeh F, Ayers PW, Bultinck P. Deriving the Hirshfeld partitioning using distance metrics. The Journal of Chemical Physics. 141: 094103. PMID 25194360 DOI: 10.1063/1.4894228  1
2014 Vöhringer-Martinez E, Verstraelen T, Ayers PW. The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1. The Journal of Physical Chemistry. B. 118: 9871-80. PMID 25059768 DOI: 10.1021/jp505638w  0.44
2014 Mohammed AA, Burger SK, Ayers PW. Drug release by pH-responsive molecular tweezers: atomistic details from molecular modeling. Journal of Computational Chemistry. 35: 1545-51. PMID 24962869 DOI: 10.1002/jcc.23652  1
2014 Boguslawski K, Tecmer P, Limacher PA, Johnson PA, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal. The Journal of Chemical Physics. 140: 214114. PMID 24907997 DOI: 10.1063/1.4880820  0.64
2014 Levy M, Anderson JS, Zadeh FH, Ayers PW. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. The Journal of Chemical Physics. 140: 18A538. PMID 24832346 DOI: 10.1063/1.4871734  1
2014 Ayers PW, Levy M. Tight constraints on the exchange-correlation potentials of degenerate states. The Journal of Chemical Physics. 140: 18A537. PMID 24832345 DOI: 10.1063/1.4871732  1
2014 Burger SK, Ayers PW, Schofield J. Efficient parameterization of torsional terms for force fields. Journal of Computational Chemistry. 35: 1438-45. PMID 24831846 DOI: 10.1002/jcc.23636  1
2014 Tecmer P, Boguslawski K, Johnson PA, Limacher PA, Chan M, Verstraelen T, Ayers PW. Assessing the accuracy of new geminal-based approaches. The Journal of Physical Chemistry. A. 118: 9058-68. PMID 24745368 DOI: 10.1021/jp502127v  0.52
2014 Echegaray E, Rabi S, Cárdenas C, Zadeh FH, Rabi N, Lee S, Anderson JS, Toro-Labbe A, Ayers PW. In pursuit of negative Fukui functions: molecules with very small band gaps. Journal of Molecular Modeling. 20: 2162. PMID 24573501 DOI: 10.1007/s00894-014-2162-3  1
2014 Heidar Zadeh F, Fuentealba P, Cárdenas C, Ayers PW. An information-theoretic resolution of the ambiguity in the local hardness. Physical Chemistry Chemical Physics : Pccp. 16: 6019-26. PMID 24553911 DOI: 10.1039/c3cp52906a  1
2014 Limacher PA, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals. Physical Chemistry Chemical Physics : Pccp. 16: 5061-5. PMID 24488215 DOI: 10.1039/c3cp53301h  0.64
2014 Guevara-García A, Ayers PW, Jenkins S, Kirk SR, Echegaray E, Toro-Labbe A. Electronic stress as a guiding force for chemical bonding. Topics in Current Chemistry. 351: 103-24. PMID 21796514 DOI: 10.1007/128_2011_193  1
2014 Boguslawski K, Tecmer P, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Efficient description of strongly correlated electrons with mean-field cost Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.201106  0.64
2014 Limacher PA, Kim TD, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. The influence of orbital rotation on the energy of closed-shell wavefunctions Molecular Physics. 112: 853-862. DOI: 10.1080/00268976.2013.874600  1
2014 Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to compute the fukui matrix and function for systems with (quasi-)degenerate states Journal of Chemical Theory and Computation. 10: 202-210. DOI: 10.1021/ct400874d  1
2014 Sumar I, Ayers PW, Matta CF. Electron localization-delocalization matrices in the prediction of pK a's and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules Chemical Physics Letters. 612: 190-197. DOI: 10.1016/j.cplett.2014.08.020  1
2014 Wouters S, Poelmans W, Ayers PW, Van Neck D. CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry Computer Physics Communications. 185: 1501-1514. DOI: 10.1016/j.cpc.2014.01.019  0.48
2014 Anderson JSM, Ayers PW. Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator Computational and Theoretical Chemistry. 1043: 1-4. DOI: 10.1016/j.comptc.2014.04.032  0.68
2014 De Proft F, Ayers PW, Geerlings P. The Conceptual Density Functional Theory Perspective of Bonding The Chemical Bond: Fundamental Aspects of Chemical Bonding. 233-270. DOI: 10.1002/9783527664696.ch7  0.4
2014 Ayers PW, Rabi S. A gradient-based trust radius update suitable for saddle point and transition state optimization Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 53: 1036-1042.  1
2014 Ayers PW, Parr RG. Is it impossible to find the universal density functional? or is it just well-hidden? Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 53: 929-931.  1
2013 Limacher PA, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals. Journal of Chemical Theory and Computation. 9: 1394-1401. PMID 26587601 DOI: 10.1021/ct300902c  0.64
2013 Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. Journal of Chemical Theory and Computation. 9: 2221-2225. PMID 26583716 DOI: 10.1021/ct4000923  0.4
2013 Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States. Journal of Chemical Theory and Computation. 9: 4779-88. PMID 26583396 DOI: 10.1021/ct4005454  0.64
2013 Burger SK, Schofield J, Ayers PW. Quantum mechanics/molecular mechanics restrained electrostatic potential fitting. The Journal of Physical Chemistry. B. 117: 14960-6. PMID 24176005 DOI: 10.1021/jp409568h  1
2013 Maza JR, Jenkins S, Kirk SR, Anderson JS, Ayers PW. The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions. Physical Chemistry Chemical Physics : Pccp. 15: 17823-36. PMID 24045853 DOI: 10.1039/c3cp52687a  1
2013 Cárdenas C, Ayers PW. How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies. Physical Chemistry Chemical Physics : Pccp. 15: 13959-68. PMID 23846548 DOI: 10.1039/c3cp51134k  1
2013 Ayers PW, Cárdenas C. Communication: a case where the hard/soft acid/base principle holds regardless of acid/base strength. The Journal of Chemical Physics. 138: 181106. PMID 23676022 DOI: 10.1063/1.4805083  1
2013 Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. The Journal of Chemical Physics. 138: 074108. PMID 23444998 DOI: 10.1063/1.4791569  0.4
2013 Echegaray E, Cárdenas C, Rabi S, Rabi N, Lee S, Zadeh FH, Toro-Labbe A, Anderson JS, Ayers PW. In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity. Journal of Molecular Modeling. 19: 2779-83. PMID 23090502 DOI: 10.1007/s00894-012-1637-3  1
2013 Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. A proposal for an extended dual descriptor: A possible solution when Frontier Molecular Orbital Theory fails Physical Chemistry Chemical Physics. 15: 14465-14475. DOI: 10.1039/c3cp51169c  1
2013 Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic charges and the electrostatic potential are ill-defined in degenerate ground states Journal of Chemical Theory and Computation. 9: 4779-4788. DOI: 10.1021/ct4005454  1
2013 Van Aggelen H, Verstichel B, Acke G, Degroote M, Bultinck P, Ayers PW, Van Neck D. Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices Computational and Theoretical Chemistry. 1003: 50-54. DOI: 10.1016/j.comptc.2012.09.036  0.64
2013 Johnson PA, Ayers PW, Limacher PA, Baerdemacker SD, Neck DV, Bultinck P. A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals Computational and Theoretical Chemistry. 1003: 101-113. DOI: 10.1016/j.comptc.2012.09.030  0.64
2013 Johnson PA, Ayers PW, Verstichel B, Van Neck D, Aggelen Hv. The sharp-G N-representability condition Computational and Theoretical Chemistry. 1003: 32-36. DOI: 10.1016/j.comptc.2012.09.029  0.52
2013 Zadeh FH, Ayers PW. Molecular alignment as a penalized permutation Procrustes problem Journal of Mathematical Chemistry. 51: 927-936. DOI: 10.1007/s10910-012-0119-2  0.52
2012 Cuevas-Saavedra R, Chakraborty D, Rabi S, Cárdenas C, Ayers PW. Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas. Journal of Chemical Theory and Computation. 8: 4081-4093. PMID 26605575 DOI: 10.1021/ct300325t  1
2012 Burger SK, Lacasse M, Verstraelen T, Drewry J, Gunning P, Ayers PW. Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds. Journal of Chemical Theory and Computation. 8: 554-62. PMID 26596604 DOI: 10.1021/ct2007742  1
2012 Giri S, Echegaray E, Ayers PW, Nuñez AS, Lund F, Toro-Labbé A. Insights into the mechanism of an S(N)2 reaction from the reaction force and the reaction electronic flux. The Journal of Physical Chemistry. A. 116: 10015-26. PMID 22974407 DOI: 10.1021/jp3076707  1
2012 Zhou P, Ayers PW, Liu S, Li T. Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms. Physical Chemistry Chemical Physics : Pccp. 14: 9890-6. PMID 22711288 DOI: 10.1039/c2cp40488e  0.96
2012 Wouters S, Limacher PA, Van Neck D, Ayers PW. Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations. The Journal of Chemical Physics. 136: 134110. PMID 22482543 DOI: 10.1063/1.3700087  0.52
2012 Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. Accounts of Chemical Research. 45: 683-95. PMID 22283422 DOI: 10.1021/ar200192t  1
2012 Bultinck P, Van Neck D, Acke G, Ayers PW. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods. Physical Chemistry Chemical Physics : Pccp. 14: 2408-16. PMID 22249745 DOI: 10.1039/c2cp22543c  0.64
2012 van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW. Considerations on describing non-singlet spin states in variational second order density matrix methods. The Journal of Chemical Physics. 136: 014110. PMID 22239772 DOI: 10.1063/1.3672087  0.64
2012 Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. The Journal of Chemical Physics. 136: 014107. PMID 22239769 DOI: 10.1063/1.3673321  0.64
2012 Cuevas-Saavedra R, Chakraborty D, Ayers PW. Symmetric two-point weighted density approximation for exchange energies Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/PhysRevA.85.042519  1
2012 Ayers PW, Levy M, Nagy A. Time-independent density-functional theory for excited states of Coulomb systems Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/PhysRevA.85.042518  1
2012 Ayers PW, Cuevas-Saavedra R, Chakraborty D. A variational principle for the electron density using the exchange hole & its implications for N-representability Physics Letters, Section a: General, Atomic and Solid State Physics. 376: 839-844. DOI: 10.1016/j.physleta.2012.01.028  1
2012 Cuevas-Saavedra R, Ayers PW. Using the spin-resolved electronic direct correlation function to estimate the correlation energy of the spin-polarized uniform electron gas Journal of Physics and Chemistry of Solids. 73: 670-673. DOI: 10.1016/j.jpcs.2012.01.004  1
2012 Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. The conformational sensitivity of iterative stockholder partitioning schemes Chemical Physics Letters. 545: 138-143. DOI: 10.1016/j.cplett.2012.07.028  0.4
2012 Chakraborty D, Cárdenas C, Echegaray E, Toro-Labbe A, Ayers PW. Understanding chemical binding using the Berlin function and the reaction force Chemical Physics Letters. 539: 168-171. DOI: 10.1016/j.cplett.2012.04.050  1
2012 Cuevas-Saavedra R, Ayers PW. Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets Chemical Physics Letters. 539: 163-167. DOI: 10.1016/j.cplett.2012.04.037  1
2012 Cuevas-Saavedra R, Ayers PW. Density functional theory: From fundamental precepts to nonlocal exchange- correlation functionals Theoretical and Computational Developments in Modern Density Functional Theory. 1-40.  1
2011 Verstraelen T, Bultinck P, Van Speybroeck V, Ayers PW, Van Neck D, Waroquier M. The Significance of Parameters in Charge Equilibration Models. Journal of Chemical Theory and Computation. 7: 1750-64. PMID 26596438 DOI: 10.1021/ct200006e  0.64
2011 Anderson JS, Ayers PW. Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian. The Journal of Physical Chemistry. A. 115: 13001-6. PMID 22010759 DOI: 10.1021/jp204558n  1
2011 Cuevas-Saavedra R, Rabi N, Ayers PW. The unconstrained local hardness: an intriguing quantity, beset by problems. Physical Chemistry Chemical Physics : Pccp. 13: 19594-600. PMID 21984043 DOI: 10.1039/c1cp21646e  1
2011 Liu Y, Burger SK, Ayers PW, Vöhringer-Martinez E. Computational study of the binding modes of caffeine to the adenosine A2A receptor. The Journal of Physical Chemistry. B. 115: 13880-90. PMID 21970461 DOI: 10.1021/jp2022049  1
2011 Vanfleteren D, Ghillemijn D, Van Neck D, Bultinck P, Waroquier M, Ayers PW. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. Journal of Computational Chemistry. 32: 3485-96. PMID 21919019 DOI: 10.1002/jcc.21933  0.64
2011 Guevara-García A, Echegaray E, Toro-Labbe A, Jenkins S, Kirk SR, Ayers PW. Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density. The Journal of Chemical Physics. 134: 234106. PMID 21702549 DOI: 10.1063/1.3599935  1
2011 Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). The Journal of Physical Chemistry. A. 115: 8032-40. PMID 21634438 DOI: 10.1021/jp202839u  1
2011 Burger SK, Ayers PW. A parameterized, continuum electrostatic model for predicting protein pKa values. Proteins. 79: 2044-52. PMID 21557315 DOI: 10.1002/prot.23019  1
2011 Cárdenas C, Ayers PW, Cedillo A. Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory. The Journal of Chemical Physics. 134: 174103. PMID 21548669 DOI: 10.1063/1.3585610  1
2011 Burger SK, Ayers PW. Empirical prediction of protein pKa values with residue mutation. Journal of Computational Chemistry. 32: 2140-8. PMID 21523791 DOI: 10.1002/jcc.21796  1
2011 Morell C, Ayers PW, Grand A, Chermette H. Application of the electron density force to chemical reactivity. Physical Chemistry Chemical Physics : Pccp. 13: 9601-8. PMID 21503299 DOI: 10.1039/c0cp02083d  1
2011 Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms. The Journal of Physical Chemistry. A. 115: 2325-31. PMID 21351729 DOI: 10.1021/jp109955q  1
2011 Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R. The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character. Physical Chemistry Chemical Physics : Pccp. 13: 6110-5. PMID 21350735 DOI: 10.1039/c0cp02268c  0.64
2011 Ghillemijn D, Bultinck P, Van Neck D, Ayers PW. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. Journal of Computational Chemistry. 32: 1561-7. PMID 21328400 DOI: 10.1002/jcc.21734  0.64
2011 van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. The Journal of Chemical Physics. 134: 054115. PMID 21303100 DOI: 10.1063/1.3532409  1
2011 Burger SK, Liu S, Ayers PW. Practical calculation of molecular acidity with the aid of a reference molecule. The Journal of Physical Chemistry. A. 115: 1293-304. PMID 21291187 DOI: 10.1021/jp111148q  1
2011 Ayers PW, Liu S, Li T. Stability conditions for density functional reactivity theory: an interpretation of the total local hardness. Physical Chemistry Chemical Physics : Pccp. 13: 4427-33. PMID 21253639 DOI: 10.1039/c0cp01675f  0.96
2011 Burger SK, Thompson DC, Ayers PW. Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase. Journal of Chemical Information and Modeling. 51: 93-101. PMID 21133348 DOI: 10.1021/ci100329z  1
2011 Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms Journal of Physical Chemistry A. 115: 2325-2331. DOI: 10.1021/jp109955q  1
2011 Matta CF, Sichinga M, Ayers PW. Information theoretic properties from the quantum theory of atoms in molecules Chemical Physics Letters. 514: 379-383. DOI: 10.1016/j.cplett.2011.08.072  1
2011 Jenkins S, Kirk SR, Guevara-García A, Ayers PW, Echegaray E, Toro-Labbe A. The mechanics of charge-shift bonds: A perspective from the electronic stress tensor Chemical Physics Letters. 510: 18-20. DOI: 10.1016/j.cplett.2011.05.023  1
2011 Verstichel B, Van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Variational density matrix optimization using semidefinite programming Computer Physics Communications. 182: 2025-2028. DOI: 10.1016/j.cpc.2010.12.034  0.64
2011 Liu Y, Burger SK, Ayers PW. Newton trajectories for finding stationary points on molecular potential energy surfaces Journal of Mathematical Chemistry. 49: 1915-1927. DOI: 10.1007/s10910-011-9864-x  1
2011 Chakraborty D, Ayers PW. Assessment of the March-Santamaria kinetic energy pair-density functional Journal of Mathematical Chemistry. 49: 1822-1830. DOI: 10.1007/s10910-011-9861-0  1
2011 Chakraborty D, Ayers PW. Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions Journal of Mathematical Chemistry. 49: 1810-1821. DOI: 10.1007/s10910-011-9860-1  1
2011 Liu Y, Ayers PW. Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method Journal of Mathematical Chemistry. 49: 1291-1301. DOI: 10.1007/s10910-011-9818-3  0.6
2010 Burger SK, Ayers PW. Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces. Journal of Chemical Theory and Computation. 6: 1490-7. PMID 26615686 DOI: 10.1021/ct100012y  1
2010 Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. The Journal of Chemical Physics. 133: 231103. PMID 21186849 DOI: 10.1063/1.3521493  0.64
2010 Burger SK, Ayers PW. Quasi-Newton parallel geometry optimization methods. The Journal of Chemical Physics. 133: 034116. PMID 20649317 DOI: 10.1063/1.3455719  1
2010 Anderson JS, Ayers PW, Hernandez JI. How ambiguous is the local kinetic energy? The Journal of Physical Chemistry. A. 114: 8884-95. PMID 20586467 DOI: 10.1021/jp1029745  1
2010 Burger SK, Ayers PW. Methods for finding transition states on reduced potential energy surfaces. The Journal of Chemical Physics. 132: 234110. PMID 20572692 DOI: 10.1063/1.3445772  1
2010 Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Partitioning of the molecular density matrix over atoms and bonds. The Journal of Chemical Physics. 132: 164111. PMID 20441262 DOI: 10.1063/1.3394018  0.64
2010 Verstichel B, van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior. The Journal of Chemical Physics. 132: 114113. PMID 20331287 DOI: 10.1063/1.3354911  0.64
2010 van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series. The Journal of Chemical Physics. 132: 114112. PMID 20331286 DOI: 10.1063/1.3354910  1
2010 Torrent-Sucarrat M, De Proft F, Ayers PW, Geerlings P. On the applicability of local softness and hardness. Physical Chemistry Chemical Physics : Pccp. 12: 1072-80. PMID 20094672 DOI: 10.1039/b919471a  0.4
2010 Cuevas-Saavedra R, Ayers PW. Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms International Journal of Modern Physics B. 24: 5115-5127. DOI: 10.1142/S0217979210057250  1
2010 Sablon N, De Proft F, Ayers PW, Geerlings P. Computing second-order functional derivatives with respect to the external potential Journal of Chemical Theory and Computation. 6: 3671-3680. DOI: 10.1021/ct1004577  0.4
2009 Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation. 5: 2274-83. PMID 26616614 DOI: 10.1021/ct900248a  0.4
2009 Gál T, Ayers PW, De Proft F, Geerlings P. Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory. The Journal of Chemical Physics. 131: 154114. PMID 20568854 DOI: 10.1063/1.3233717  0.4
2009 Wu Q, Ayers PW, Zhang Y. Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. The Journal of Chemical Physics. 131: 164112. PMID 19894932 DOI: 10.1063/1.3253797  1
2009 Van Aggelen H, Bultinck P, Verstichel B, Van Neck D, Ayers PW. Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms. Physical Chemistry Chemical Physics : Pccp. 11: 5558-60. PMID 19842471  0.64
2009 Liu S, Li T, Ayers PW. Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory. The Journal of Chemical Physics. 131: 114106. PMID 19778099 DOI: 10.1063/1.3231687  0.96
2009 Uğur I, De Vleeschouwer F, Tüzün N, Aviyente V, Geerlings P, Liu S, Ayers PW, De Proft F. Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. The Journal of Physical Chemistry. A. 113: 8704-11. PMID 19719316 DOI: 10.1021/jp903371b  0.96
2009 Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. The Journal of Physical Chemistry. A. 113: 8660-7. PMID 19580251 DOI: 10.1021/jp902792n  1
2009 Cárdenas C, Echegaray E, Chakraborty D, Anderson JS, Ayers PW. Relationships between the third-order reactivity indicators in chemical density-functional theory. The Journal of Chemical Physics. 130: 244105. PMID 19566140 DOI: 10.1063/1.3151599  1
2009 Vanfleteren D, Van Neck D, Ayers PW, Morrison RC, Bultinck P. Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited. The Journal of Chemical Physics. 130: 194104. PMID 19466818 DOI: 10.1063/1.3130044  0.64
2009 Burger SK, Liu Y, Sarkar U, Ayers PW. Moving least-squares enhanced Shepard interpolation for the fast marching and string methods. The Journal of Chemical Physics. 130: 024103. PMID 19154015 DOI: 10.1063/1.2996579  1
2009 Li T, Ayers PW, Liu S, Swadley MJ, Aubrey-Medendorp C. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 361-71. PMID 19034948 DOI: 10.1002/chem.200801056  0.96
2009 Rodríguez JI, Köster AM, Ayers PW, Santos-Valle A, Vela A, Merino G. An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. Journal of Computational Chemistry. 30: 1082-92. PMID 18942734 DOI: 10.1002/jcc.21134  1
2008 Fievez T, Sablon N, De Proft F, Ayers PW, Geerlings P. Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. Journal of Chemical Theory and Computation. 4: 1065-72. PMID 26636360 DOI: 10.1021/ct800027e  0.4
2008 De Proft F, Chattaraj PK, Ayers PW, Torrent-Sucarrat M, Elango M, Subramanian V, Giri S, Geerlings P. Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations. Journal of Chemical Theory and Computation. 4: 595-602. PMID 26620934 DOI: 10.1021/ct700289p  1
2008 Morell C, Ayers PW, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). Physical Chemistry Chemical Physics : Pccp. 10: 7239-46. PMID 19060968 DOI: 10.1039/b810343g  1
2008 Ayers PW, Parr RG. Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density. The Journal of Chemical Physics. 129: 054111. PMID 18698892 DOI: 10.1063/1.2957900  1
2008 Torrent-Sucarrat M, De Proft F, Geerlings P, Ayers PW. Do the local softness and hardness indicate the softest and hardest regions of a molecule? Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8652-60. PMID 18671307 DOI: 10.1002/chem.200800570  0.4
2008 Rodríguez JI, Thompson DC, Ayers PW, Köster AM. Numerical integration of exchange-correlation energies and potentials using transformed sparse grids. The Journal of Chemical Physics. 128: 224103. PMID 18554002 DOI: 10.1063/1.2931563  1
2008 Ayers PW, Parr RG. Local hardness equalization: exploiting the ambiguity. The Journal of Chemical Physics. 128: 184108. PMID 18532800 DOI: 10.1063/1.2918731  1
2007 Anderson JS, Melin J, Ayers PW. Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails. Journal of Chemical Theory and Computation. 3: 375-389. PMID 26637025 DOI: 10.1021/ct6001658  1
2007 Anderson JS, Melin J, Ayers PW. Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator. Journal of Chemical Theory and Computation. 3: 358-374. PMID 26637024 DOI: 10.1021/ct600164j  1
2007 Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M. The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. Journal of Chemical Theory and Computation. 3: 1420-34. PMID 26633214 DOI: 10.1021/ct6002093  0.48
2007 Melin J, Ayers PW, Ortiz JV. Removing electrons can increase the electron density: a computational study of negative Fukui functions. The Journal of Physical Chemistry. A. 111: 10017-9. PMID 17880054 DOI: 10.1021/jp075573d  0.68
2007 Bultinck P, Fias S, Van Alsenoy C, Ayers PW, Carbó-Dorca R. Critical thoughts on computing atom condensed Fukui functions. The Journal of Chemical Physics. 127: 034102. PMID 17655426 DOI: 10.1063/1.2749518  0.68
2007 Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8240-7. PMID 17639522 DOI: 10.1002/chem.200700365  0.4
2007 Chattaraj PK, Ayers PW, Melin J. Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions. Physical Chemistry Chemical Physics : Pccp. 9: 3853-6. PMID 17637976 DOI: 10.1039/b705742c  1
2007 Sablon N, De Proft F, Ayers PW, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions. The Journal of Chemical Physics. 126: 224108. PMID 17581045 DOI: 10.1063/1.2736698  0.4
2007 Ayers PW, De Proft F, Borgoo A, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals. The Journal of Chemical Physics. 126: 224107. PMID 17581044 DOI: 10.1063/1.2736697  0.4
2007 Anderson JS, Ayers PW. Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator. Physical Chemistry Chemical Physics : Pccp. 9: 2371-8. PMID 17492100 DOI: 10.1039/b700960g  1
2007 Bultinck P, Van Alsenoy C, Ayers PW, Carbó-Dorca R. Critical analysis and extension of the Hirshfeld atoms in molecules. The Journal of Chemical Physics. 126: 144111. PMID 17444705 DOI: 10.1063/1.2715563  0.64
2007 Ayers PW, Nagy A. Alternatives to the electron density for describing Coulomb systems. The Journal of Chemical Physics. 126: 144108. PMID 17444702 DOI: 10.1063/1.2718950  0.72
2007 Morrison RC, Ayers PW, Nagy A. Density scaling and relaxation of the Pauli principle. The Journal of Chemical Physics. 126: 124111. PMID 17411112 DOI: 10.1063/1.2711190  0.72
2006 De Proft F, Ayers PW, Fias S, Geerlings P. Woodward-Hoffmann rules in density functional theory: initial hardness response. The Journal of Chemical Physics. 125: 214101. PMID 17166009 DOI: 10.1063/1.2387953  0.68
2006 Ayers PW, Yang W. Legendre-transform functionals for spin-density-functional theory. The Journal of Chemical Physics. 124: 224108. PMID 16784264 DOI: 10.1063/1.2200884  1
2006 Ayers PW, Parr RG, Pearson RG. Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. The Journal of Chemical Physics. 124: 194107. PMID 16729803 DOI: 10.1063/1.2196882  1
2006 Ayers PW, Golden S, Levy M. Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions. The Journal of Chemical Physics. 124: 054101. PMID 16468845 DOI: 10.1063/1.2006087  1
2005 Ayers PW, Anderson JS, Rodriguez JI, Jawed Z. Indices for predicting the quality of leaving groups. Physical Chemistry Chemical Physics : Pccp. 7: 1918-25. PMID 19787893  1
2005 Parr RG, Ayers PW, Nalewajski RF. What is an atom in a molecule? The Journal of Physical Chemistry. A. 109: 3957-9. PMID 16833715 DOI: 10.1021/jp0404596  1
2005 Bartolotti LJ, Ayers PW. An example where orbital relaxation is an important contribution to the Fukui function. The Journal of Physical Chemistry. A. 109: 1146-51. PMID 16833424 DOI: 10.1021/jp0462207  1
2005 Chattaraj PK, Ayers PW. The maximum hardness principle implies the hard/soft acid/base rule. The Journal of Chemical Physics. 123: 086101. PMID 16164330 DOI: 10.1063/1.2011395  1
2004 De Proft F, Ayers PW, Sen KD, Geerlings P. On the importance of the "density per particle" (shape function) in the density functional theory. The Journal of Chemical Physics. 120: 9969-73. PMID 15268015 DOI: 10.1063/1.1729856  0.4
2004 Yang W, Ayers PW, Wu Q. Potential functionals: dual to density functionals and solution to the v-representability problem. Physical Review Letters. 92: 146404. PMID 15089563 DOI: 10.1103/PhysRevLett.92.146404  1
2001 Ayers PW, Parr RG. Variational principles for describing chemical reactions. Reactivity indices based on the external potential. Journal of the American Chemical Society. 123: 2007-17. PMID 11456823 DOI: 10.1021/ja002966g  1
2000 Yang W, Zhang Y, Ayers PW. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory Physical Review Letters. 84: 5172-5. PMID 10990895 DOI: 10.1103/PhysRevLett.84.5172  1
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