Publications

Book Chapters:

  1. Paul W. Ayers and Weitao Yang, "Density Functional Theory", in Computational Medicinal Chemistry for Drug Discovery, P. Bultinck, H. De Winter, W. Langenaeker, and J. Tollenaere, Eds., (New York, Dekker, 2003), pp. 571-616.
  2. Paul Geerlings, Frank De Proft, and Paul W. Ayers "Chemical Reactivity and the Shape Function," in Theoretical and Computational Chemistry, vol. 19 (Theoretical Aspects of Chemical Reactivity); A. Toro-Labbé, Editor (Elsevier, Amsterdam, 2007); pp. 1-26.
  3. James S. M. Anderson, Juan I. Rodriguez, David C. Thompson, and Paul W. Ayers "A novel grid based approach to the electronic structure problem: Interpolants and derivatives," Quantum Chemistry Research Trends (Nova, Hauppauge NY, 2007).
  4. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers , in Physics and Chemistry of Ice; W. F. Kuhs, Editor (Royal Society of Chemistry; Cambridge, England; 2007); pp. 249-256.
  5. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, Phase,s in Physics and Chemistry of Ice; W. F. Kuhs, Editor (Royal Society of Chemistry; Cambridge, England; 2007); pp. 257-264.
  6. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, Various Phases of Ic,e in Physics and Chemistry of Ice; W. F. Kuhs, Editor (Royal Society of Chemistry; Cambridge, England; 2007); pp. 265-272.
  7. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, on a in Physics and Chemistry of Ice; W. F. Kuhs, Editor (Royal Society of Chemistry; Cambridge, England; 2007); pp. 273-280.
  8. Paul W. Ayers and Andris Cedillo,b in Chemical Reactivity Theory: A Density Functional View; P. Chattaraj, Editor (Taylor and Francis, Boca Raton, 2009).
  9. Paul W. Ayers, Weitao Yang, and Lee Bartolottio in Chemical Reactivity Theory: A Density Functional View; P. Chattaraj, Editor (Taylor and Francis, Boca Raton, 2009).
  10. Agnes Nagy, Mel Levy, and Paul W. Ayersn in Theory of Chemical Reactivity; in Chemical Reactivity Theory: A Density Functional View; P. Chattaraj, Editor (Taylor and Francis, Boca Raton, 2009).

Conference Proceedings (refereed):

  1. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, "Topological Transitions Between Ice Phases," presented at Physics and Chemistry of Ice, 2006 in Bremerhaven, Germany, July 23-28, 2006. (Royal Society of Chemistry; Cambridge, England; 2007); pp. 249-256.
  2. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, "Chemical Character of Very High Pressure Ice Phases," presented at Physics and Chemistry of Ice, 2006 in Bremerhaven, Germany, July 23-28, 2006. (Royal Society of Chemistry; Cambridge, England; 2007); pp. 257-264.
  3. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, "The Importance of O-O Bonding Interactions in Various Phases of Ice," presented at Physics and Chemistry of Ice, 2006 in Bremerhaven, Germany, July 2328, 2006. (Royal Society of Chemistry; Cambridge, England; 2007); pp. 265-272.
  4. Samantha Jenkins, S. R. Kirk, and Paul W. Ayers, "Real Space Study of Mechanical Instability in Ice XI on a ‘bond-by-bond’ basis," presented at Physics and Chemistry of Ice, 2006 in Bremerhaven, Germany, July 23-28, 2006. (Royal Society of Chemistry; Cambridge, England; 2007); pp. 273-280.

Book Reviews:

  1. Paul W. Ayers, Advances in Quantum Chemistry, Volume 48. J. Am. Chem. Soc. 128, 3468-3469 (2006).

Journal Articles (Published):

  1. Robert C. Morrison and Paul W. Ayers, "Generalized Overlap Amplitudes Using the Extended Koopmans' Theorem for Be"; J. Chem. Phys. 103, 6556-6561 (1995).
  2. Paul W. Ayers, Orville W. Day, Jr., and Robert C. Morrison, "Analysis of Density Functionals and Their Density Tails in H2"; Int. J. Quantum. Chem. 69, 541-550 (1998).
  3. Shubin Liu, Paul W. Ayers, and Robert G. Parr, "Alternative Definition of Exchange-Correlation Charge in Density Functional Theory"; J. Chem. Phys. 111, 6197-6203 (1999).
  4. Paul W. Ayers and Mel Levy, "Perspective on ‘Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity’ by R. G. Parr and W. Yang [J. Am. Chem. Soc. 106, 4049-4050 (1984)]"; Theor. Chem. Acc. 103, 353-360 (2000).
  5. Paul W. Ayers, "Density Per Particle as a Descriptor of Coulomb Systems"; Proc. Natl. Acad. Sci. USA 97, 1959-1964 (2000).
  6. Weitao Yang, Yingkai Zhang, and Paul W. Ayers, "Degenerate Ground States and Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory"; Phys. Rev. Lett. 84, 5172-5175 (2000).
  7. Paul W. Ayers and Robert G. Parr, "Variational Principles for Site Selectivity in Chemical Reactivity: The Fukui Function and Chemical Hardness Revisited"; J. Am. Chem. Soc. 122, 2010-2018 (2000).
  8. Paul W. Ayers and Robert G. Parr, "A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann"; J. Phys. Chem. A 104, 2211-2220 (2000).
  9. Paul W. Ayers, "Atoms in Molecules, an Axiomatic Approach: I. Maximum Transferability"; J. Chem. Phys. 113, 10886-10798 (2000).
  10. Paul W. Ayers and Robert G. Parr, "Variational Principles for Describing Chemical Reactions: Reactivity Indices Based on the External Potential"; J. Am. Chem. Soc. 123, 2007-2017 (2001).
  11. Paul W. Ayers, "Strategies for Computing Chemical Reactivity Indices"; Theor. Chem. Acc. 106, 271279 (2001).
  12. Paul W. Ayers and Mel Levy, "Sum rules for Exchange and Correlation Potentials"; J. Chem. Phys. 115, 4438-4443 (2001).
  13. Paul W. Ayers, Robert C. Morrison, and Ram K. Roy, "Variational Principles for Describing Chemical Reactions: Condensed Reactivity Indices"; J. Chem. Phys. 116, 8731-8744 (2002).
  14. Robert G. Parr and Paul W. Ayers, "Representing Potential Energy Surfaces by Expansions in Orthogonal Polynomials. Generalized SPF Potentials"; J. Phys. Chem. A (letter) 106, 5060-5062 (2002). 4
  15. Garnet K-L. Chan, Paul W. Ayers, Edward S. Croot III, "On the Distribution of Eigenvalues of Grand Canonical Density Matrices"; J. Stat. Phys. 109, 289-299 (2002).
  16. Paul W. Ayers, Robert G. Parr, and Agnes Nagy, "Local Kinetic Energy and Local Temperature in the Density-Functional Theory of Electronic Structure"; Int. J of Quantum Chem. 90, 309-326 (2002).
  17. Paul W. Ayers, and Robert C. Morrison, "Examination of the Monotonic Atomic Density Postulate"; Acta Chimica et Physica Debrecina 34-35, 197-216 (2002). (Gaspar Memorial Issue)
  18. Paul W. Ayers, Julius B. Lucks, and Robert G. Parr, "Constructing Exact Density Functionals from the Moments of the Electron Density"; Acta Chimica et Physica Debrecina 34-35 223-248 (2002). (Gaspar Memorial Issue)
  19. Qin Wu, Paul W. Ayers, and Weitao Yang, "Density-Functional Theory Calculations with Correct Long-Range Potentials"; J. Chem. Phys. 119, 2978-2990 (2003).
  20. Paul W. Ayers and Robert G. Parr, "Sufficient Conditions for Monotonic Electron Density Decay in Many-Electron Systems"; Int. J Quantum Chem. 95, 877-881 (2003).
  21. Paul W. Ayers, "Generalized Christoffel-Darboux Formulae and the Frontier Kohn-Sham Molecular Orbitals"; Theor. Chem. Acc. 110, 267-275 (2003).
  22. I. A. Howard, N. H. March, and P. W. Ayers, "Idempotent Density Matrix Derived from a Local Potential V(r) in terms of HOMO and LUMO Properties"; Chem. Phys. Lett. (short communication) 385, 231-232 (2004).
  23. Weitao Yang, Paul W. Ayers, and Qin Wu, "Potential Functionals: Dual to Density Functionals and Solution to the Upsilon Representability Problem"; Phys. Rev. Lett. 92, 146404 (2004).
  24. Frank De Proft, Paul W. Ayers, Kalidas Sen, and Paul Geerlings, "On the Importance of the "Density Per Particle" (Shape Function) in the Density Functional Theory"; J. Chem. Phys. 120, 9969-9973 (2004).
  25. Shubin Liu and Paul W. Ayers, "Functional Derivative of the Non-Interacting Kinetic Energy Functional"; Phys. Rev. A 70, 022501 (2004).
  26. Bijoy K. Dey, Marek R. Janicki, and Paul W. Ayers, "Hamilton-Jacobi Equation for the Least Action/Least Time Dynamical Path Based on the Fast-Marching Method"; J. Chem. Phys. 121, 66676679 (2004).
  27. Paul W. Ayers, James S. M. Anderson, and Libero J. Bartolotti, "Perturbative Perspectives on the Chemical Reaction Prediction Problem"; Int. J. Quantum Chem. 101, 520-534 (2005).
  28. Libero J. Bartolotti and Paul W. Ayers, "An example where orbital relaxation is an important contribution to the Fukui function"; J. Phys. Chem. A 109, 1146-1151 (2005).
  29. Paul W. Ayers, James S. M. Anderson, Juan I. Rodriguez Hernandez, and Zobia Jawed, "Indices for Predicting the Quality of Leaving Groups"; Phys. Chem. Chem. Phys. 7, 1918-1925 (2005).
  30. Paul W. Ayers, "Generalized Density Functional Theories Using the k-electron Densities: Development of Kinetic-Energy Functionals"; J. Math. Phys. 46, 062107 (pp. 1-22) (2005).
  31. Robert G. Parr, Roman F. Nalewajski, and Paul W. Ayers, "What Is An Atom in A Molecule"; J. Phys. Chem. A 109, 3957-3959 (2005).
  32. Dina Tleugabulova, Jie Sui, Paul W. Ayers and John D. Brennan, "Evidence for Rigid Binding of Rhodamine 6G to Silica Surfaces in Aqueous Solution based on Fluorescence Anisotropy Decay Analysis"; J. Phys. Chem. B 109, 7850-7858 (2005).
  33. Paul W. Ayers "An elementary derivation of the hard/soft acid/base principle"; J. Chem. Phys., Communication 122, 141102 (pp. 1-3) (2005).
  34. Paul W. Ayers, Robert C. Morrison, and Robert G. Parr, "Fermi-Amaldi Model for Exchange- Correlation: Atomic Excitation Energies from Orbital Energy Differences"; Mol. Phys. 103, 20612072 (2005).
  35. Paul W. Ayers, "Proof-of-Principle Functionals for the Shape Function"; Phys. Rev. A 71, 062506 (pp. 1-8) (2005). 5
  36. Pratim K. Chattaraj and Paul W. Ayers, "The Maximum Hardness Principle Implies the Hard/Soft Acid/Base Rule"; J. Chem. Phys. 123, 086101 (pp. 1-2) (2005).
  37. Junia Melin, Paul W. Ayers, and J. V. Ortiz, "The Electron-Propagator Approach to Conceptual Density-Functional Theory"; J. Chem. Sci. 117, 387-400 (2005).
  38. Paul W. Ayers, "Electron Localization Functions and Local Measures of the Covariance"; J. Chem. Sci. 117, 441-454 (2005).
  39. Paul W. Ayers and Mel Levy, "Generalized Density-Functional Theory: Conquering the Nrepresentability Problem with Exact Functionals for the Electron Pair Density and the Second- Order Reduced Density Matrix"; J. Chem. Sci. 117, 507-514 (2005).
  40. Paul W. Ayers and Mel Levy, "Using the Kohn-Sham Formalism in Pair Density-Functional Theories"; Chem. Phys. Lett. 415, 211-216 (2005).
  41. David C. Thompson and Paul W. Ayers, "Thinking inside the box: A novel linear-scaling algorithm for Coulomb potential evaluation"; Int. J. Quantum Chem. 106, 787-794 (2006).
  42. Paul W. Ayers, "Axiomatic Formulations of the Hohenberg-Kohn Functional"; Phys. Rev. A 73, 012513 (pp. 1-12) (2006).
  43. Bijoy K. Dey and Paul W. Ayers, "A Hamilton-Jacobi Type Equation for Computing Minimum Potential Energy Paths"; Mol. Phys. 104, 541-558 (2006).
  44. Paul W. Ayers, Sidney Golden, and Mel Levy, "Generalizations of the Hohenberg-Kohn theorem"; J. Chem. Phys. 124, 054101 (pp. 1-7) (2006).
  45. David C. Thompson, Yuli Liu, and Paul W. Ayers "A Confined Noninteracting Many-Electron System: Accurate Corrections to a Statistical Model"; Physics Letters A 351, 439-445 (2006).
  46. Paul W. Ayers and Ernest R. Davidson, "Necessary Conditions for the N-representability of Pair Distribution Functions"; Int. J. Quantum Chem. 106, 1487-1498 (2006).
  47. Paul W. Ayers, "Density Bifunctional Theory Using the Mass Density and the Charge Density"; Theor. Chem. Acc. 115, 253-256 (2006).
  48. Paul W. Ayers, Robert G. Parr, and Ralph G. Pearson, "Describing Hard/Soft Acid/Base Exchange Using Half-Reactions" J. Chem. Phys. 124, 194107 (pp. 1-8) (2006).
  49. Paul W. Ayers, "Information Theory, the Shape Function, and the Hirshfeld Atom"; Theor. Chem. Acc. 115, 370-378 (2006).
  50. Paul W. Ayers and Weitao Yang "Legendre Transform Functionals for Spin Density Functional Theory"; J. Chem. Phys. 124, 224108 (pp. 1-15) (2006).
  51. Paul W. Ayers, "Can One Oxidize an Atom by Reducing the Molecule that Contains It?"; Phys. Chem. Chem. Phys. 8, 3387-3390 (2006).
  52. D. Van Neck, S. Verdonck, G. Bonny, P. W. Ayers, and M. Waroquier, "Quasiparticle Properties in a Density Functional Framework", Phys. Rev. A 74, 042501 (pp. 1-9) (2006).
  53. Paul W. Ayers "Using the Classical Many-Body Structure to Determine Electronic Structure: An Approach Using k-electron Distribution Functions", Phys. Rev. A 74, 042502 (pp. 1-12) (2006).
  54. Frank De Proft, Paul W. Ayers, Stijn Fias, and Paul Geerlings, "Woodward-Hoffmann rules in Conceptual Density Functional Theory : Initial Hardness Response and Transition State Hardness"; J. Chem. Phys. 125, 214101 (pp. 1-9) (2006).
  55. S. Verdonck, D. Van Neck, P. W. Ayers, and M. Waroquier, "Characterization of the Electron Propagator with a GW-like Selfenergy in Closed-Shell Atoms" Phys. Rev. A 74, 062503 (pp. 1-14) (2006).
  56. Paul W. Ayers "The Physical Basis of the Global and Local Hard/Soft Acid/Base Principles", Faraday Discussions 135, 161-190 (2007).
  57. Paul W. Ayers, Frank De Proft, and Paul Geerlings, "A Comparison of the Utility of the Shape Function and Electron Density for Predicting Periodic Properties: Atomic Ionization Potentials"; Phys. Rev. A 75, 012508 (pp. 1-8) (2007). 6
  58. Tim Heaton-Burgess, Paul W. Ayers, and Weitao Yang, "Spin-Potential Functional Formalism for Current Carrying Noncollinear Magnetic Systems", Phys. Rev. Lett. 98, 036403 (pp. 1-4) (2007).
  59. Bijoy K. Dey, Stuart Bothwell, and Paul W. Ayers, "Fast-Marching Method for Computing Reactive Trajectories for Chemical Reactions"; J. Math. Chem. 41, 1-25 (2007).
  60. Paul W. Ayers and Shubin Liu, "Necessary and Sufficient Conditions for the N-representability of Density Functionals", Phys. Rev. A 75, 022504 (pp. 1-12) (2007).
  61. Paul W. Ayers and Dimitri Van Neck "Necessary Conditions for the N-representability of the Second-Order Reduced Density Matrix: Upper Bounds on the P and Q Matrices", Phys. Rev. A 75, 032502 (pp. 1-6) (2007).
  62. Paul W. Ayers and Junia Melin, "Computing the Fukui Function from Ab Initio Quantum Chemistry: Approaches Based on the Extended Koopmans’ Theorem", Theor. Chem. Acc. 117, 371-381 (2007).
  63. James S. M. Anderson, Junia Melin, and Paul W. Ayers, "Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge Nor Frontier-Orbital Controlled. I. Theory and Derivation of a General-Purpose Reactivity Indicator", J. Chem. Th. Comp. 3, 358-374 (2007).
  64. James S. M. Anderson, Junia Melin, and Paul W. Ayers, "Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge Nor Frontier-Orbital Controlled. II. Application to Molecules Where Frontier Molecular Orbital Theory Fails"; J. Chem. Th. Comp. 3, 375-389(2007).
  65. Paul W. Ayers "Using Reactivity Indices Instead of the Electron Density to Describe Coulomb Systems", Chem. Phys. Lett. 438, 148-152 (2007).
  66. Robert C. Morrison, Paul W. Ayers, and Agnes Nagy, "Density Scaling and the Antisymmetry Relation"; J. Chem. Phys. 126, 124111 (pp. 1-7) (2007).
  67. Paul W. Ayers and Agnes Nagy, "Alternatives to the Electron Density for Describing Coulomb Systems", J. Chem. Phys. 126, 144108 (pp. 1-6) (2007).
  68. Patrick Bultinck, Christian Van Alsenoy, Paul W. Ayers, and Ramon Carbó-Dorca, "A Critical Analysis of the Hirshfeld Atom in a Molecule"; J. Chem. Phys. 126, 144111 (pp. 1-9) (2007).
  69. Bijoy K. Dey and Paul W. Ayers "Computing Tunneling Paths with the Hamilton-Jacobi Equation and the Fast-Marching Method"; Mol. Phys. 105, 71-83 (2007).
  70. James S. M. Anderson and Paul W. Ayers, "Predicting the Chemical Reactivity of Ambidentate Electrophiles and Nucleophiles Using a Single General-Purpose Reactivity Indicator", Phys. Chem. Chem. Phys. 9, 2371-2378 (2007).
  71. Paul W. Ayers and Ernest R. Davidson, "Linear Inequalities for Diagonal Elements of Density Matrices" Advances in Chemical Physics 134, 443-483 (2007).
  72. Paul W. Ayers, Frank De Proft, Alex Borgoo, and Paul Geerlings, "Computing the Fukui Function Without Differentiation with Respect to Particle Number. I. Basic Theory" J. Chem. Phys. 126, 224107 (pp. 1-13) (2007).
  73. Nick Y. J. Sablon, Frank De Proft, Paul W. Ayers, and Paul Geerlings, "Computing the Fukui Function Without Differentiation with Respect to Particle Number. II. Application: Calculation of condensed Fukui functions without finite difference approach" J. Chem. Phys. 126, 224108 (pp. 1-6) (2007).
  74. T. Verstaelen, D. Van Neck, P. W. Ayers, V. Van Speyboeck, and M. Waroquier, "The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from Ab Initio Data"; J. Chem. Th. Comp. 3, 1420-1434 (2007).
  75. Pratim K. Chattaraj, Paul W. Ayers, and Junia Melin, "Further Links Between the Maximum Hardness Principle and the Hard/Soft Acid/Base Principle: Insights from Hard/Soft Exchange Reactions", Phys. Chem. Chem. Phys. 9, 3853-3856 (2007). 7
  76. Patrick Bultinck, Stijn Fias, Christian Van Alsenoy, Paul W. Ayers, and Ramon Carbó-Dorca, "Critial Thoughts on Computing Atom Condensed Fukui Functions", J. Chem. Phys. 127, 034102 (2007).
  77. Paul W. Ayers, "On the Electronegativity Nonlocality Paradox"; Theor. Chem. Acc. 118, 371-381 (2007).
  78. Patrick Bultinck, Paul W. Ayers, Stijn Fias, Koen Tiels, and Christian Van Alsenoy, "Uniqueness and Basis set Dependence of Iterative Hirshfeld Charges" Chem. Phys. Lett. 444, 205-208 (2007).
  79. Paul W. Ayers, Christophe Morell, Frank De Proft, and Paul Geerlings "Understanding the Woodward-Hoffmann Rules Using Changes in the Electron Density. (No Orbitals Necessary.)" Chemistry, A European Journal (2007).
  80. Junia Melin, Paul W. Ayers, and Joseph Vincent Ortiz "Removing Electrons Can Increase the Electron Density in a Chemical Bond: A Computational Study of Negative Fukui Functions", J. Phys. Chem. (Letter) (2007).
  81. Paul W. Ayers, "The Continuity of the Energy and Other Molecular Properties with Respect to the Number of Electrons", J. Math. Chem. 43, 285-303 (2008). Accepted Journal Articles
  82. Paul W. Ayers, 'Constraints for Hierarchies of Many-Electron Distribution Functions;' J. Math. Chem. 44, 311-323 (2008).
  83. T. Fievez, N. Sablon, F. De Proft, P. W. Ayers, and P. Geerlings, 'Calculation of Fukui Function without Differentiating with Respect to the Number of Electrons. Part III. Local Fukui Function and Dual Descriptor', J. Chem. Th. Comp. 4, 1065-1072 (2008).
  84. Juan I. Rodriguez, David C. Thompson, James Anderson, Jordan Thomson, and Paul W. Ayers, 'A Physically Motivated Pseudo-Gaussian Quadrature Scheme with Applications for Molecular Density Functional Theory' J. Phys. A 41, 365202 (pp. 1-18) (2008).
  85. Paul W. Ayers and Robert G. Parr, 'Beyond the Electronegativity and the Local Hardness: Higher- Order Equalization Criteria for the Determination of the Ground-State Electron Density', J. Chem. Phys. 129, 054111 (pp. 1-7) (2008).
  86. M. Torrent-Sucarrat, F. De Proft, P. Geerlings, and P. W. Ayers, 'Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?' Chem. Eur. J. 14, 8652-8660 (2008).
  87. Christophe Morell, Andr Grand, Alejandro Toro-Labb, and Paul W. Ayers 'Rationalization of Diels-Alder Reactions Through the Use of the ?f(r) Descriptor', Phys. Chem. Chem. Phys. 10, 7239- 7246 (2008).
  88. Steven K. Burger, Yuli Liu, Utpal Sarkar, and Paul. W. Ayers, 'Moving Least-Squares Interpolation for the Fast-Marching and String Methods,' J. Chem. Phys. 130, 024103 (pp. 1-8) (2009). [Selected for and published in the Virtual Journal of Biological Physics Research.]
  89. Matthew J. Swadley, Paul W. Ayers, Shubin Liu, Clare Aubrey-Medendorp, and Tonglei Li 'Molecular Packing and Polymorphism of 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile: Insights from Conceptual Density Functional Theory',Chem. Eur. J 15, 361-371 (2009).
  90. S. Jenkins, P.W. Ayers, S.R. Kirk, P. Mori-Snchez and A. Martn. Pends, 'Bond metallicity of materials from real space charge density distributions' Chem. Phys. Lett. 471, 174-177 (2009).
  91. Juan I. Rodrguez, Richard F. W. Bader, Paul W. Ayers, Carine Michel, Andreas W. Gtz, and Carles Bo, 'A High Performance Grid-Based Algorithm for Computing QTAIM Properties,' Chem. Phys. Lett. 472, 149-152 (2009).
  92. Paul W. Ayers, 'A Perspective on the Link Between the Exchange(-Correlation) Hole and Dispersion Forces', J. Math. Chem. 46, 86-96 (2009).
  93. Paul W. Ayers and Samantha Jenkins, 'An Electron-Preceding Perspective on the Deformation of Materials', J. Chem. Phys. 130, 154104 (2009).
  94. Diederik Vanfleteren, Dimitri Van Neck, Paul W. Ayers, Robert C. Morrison, and Patrick Bultinck, 'Exact Ionization Potentials from Wavefunction Asymptotics: The Extended Koopmans’ Theorem, Revisited', J. Chem. Phys. 130, 194104 (pp. 1-10) (2009).
  95. Rogelio Cuevas-Saavedra and Paul W. Ayers, 'Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach,' Int. J. Quantum Chem. 109, 1699-1705 (2009).
  96. Juan I. Rodriguez, Andreas M. Koster, Paul W. Ayers, Ana Santos-Valle, Gabriela Vera, Gabriel Merino, and Alberto Vela, 'An Efficient Grid-Based Scheme to Compute QT-AIM Properties Without Explicit Calculation of Zero-Flux Surfaces', J. Comp. Chem. 30, 1082-1092 (2009).
  97. Soumen Saha, Ram K. Roy, Kimihiko Hirao, and Paul W. Ayers, 'Are the Hirshfeld and Mulliken Population Analysis Schemes Consistent with Chemical Intuition'; Int. J. Quantum Chem. 109, 1780-1806 (2009).
  98. Mel Levy and Paul W. Ayers, 'Kinetic energy from a single Kohn-Sham orbital,' Phys. Rev. A 79, 064504 (pp. 1-2) (2009).
  99. Carlos Crdenas, Eleonora Echegaray, Debajit Chakraborty, James S. M. Anderson, and Paul W. Ayers, 'Relationships Between the Third-Order Reactivity Indicators in Chemical Density- Functional Theory' J. Chem. Phys. 130, 244105 (pp. 1-9) (2009).
  100. Paul W. Ayers and Mel Levy 'Time-Independent Density-Functional Theories for Pure Excited States: Extension and Unification' Phys. Rev. A 80, 012508 (pp. 1-16) (2009).
  101. Ilke Ugur, Freija De Vleeschouwer, Nurcan Tzn, Viktorya Aviyente, Paul Geerlings , Shubin Liu, Paul W. Ayers, and Frank De Proft, 'Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects using DFT Reactivity Indices,' J. Phys. Chem. A (accepted).
  102. Juan I. Rodrguez, Paul W. Ayers, Andreas W. Gtz, and F. L. Castillo-Alvarado, 'Virial Theorem in the Kohn-Sham DFT Formalism: Accurate Calculation of the Atomic QTAIM Energies,' J. Chem. Phys. 131, 021101 (pp. 1-4) (2009).
  103. Carlos Cardenas, Nataly Rabi, Paul W. Ayers, Christophe Morrel, Paula Jaramillo, and Patricio Fuentealba 'Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential', J. Phys. Chem. A 113, 8660-8667 (2009).
  104. B. Verstichel, Helen Van Aggelen, Dimitri Van Neck, Paul W. Ayers, and Patrick Bultinck 'Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon,' Phys. Rev. A 80, 032508, (pp. 1-14) (2009).
  105. Helen Van Aggelen, Patrick Bultinck, Brecht Verstichel, Dimitri Van Neck and Paul W. Ayers, 'Incorrect Diatomic Dissociation in Variational Reduced Density Matrix Theory Arises from the Flawed Description of Fractionally Charged Atoms', Phys. Chem. Chem. Phys. (Communication) 11, 5558-5560 (2009).
  106. Christophe Morell, Vanessa Labet, Andr Grand, Paul W. Ayers, Frank De Proft, Paul Geerlings, and Henry Chermette, 'Characterization of the Chemical Behaviour of the Low Excited States through a Local Chemical Potential', J. Chem. Th. Comp. 5, 2274-2283 (2009).
  107. Paul W. Ayers and Patricio Fuentealba, 'Density-Functional Theory with Additional Basic Variables: The Extended Legendre Transform', Phys. Rev. A 80, 032510 (2009).
  108. Shubin Liu, Tonglei Li, and Paul W. Ayers, 'Potentialphilicity and Potentialphobicity: Reactivity Indicators for External Potential Changes from Density Functional Reactivity Theory', J. Chem. Phys. 131, 114106 (pp. 1-7) (2009).
  109. Paul W Ayers, Shubin Liu, and Tonglei Li, 'Chargephilicity and Chargephobicity: Two New Reactivity Indicators for External Potential Changes from Density Functional Reactivity Theory', Chem. Phys. Lett. 480, 318-321 (2009).
  110. T. Gal, P. W. Ayers, F. De Proft, and P. Geerlings, 'Nonuniqueness of Magnetic Fields and Energy Derivatives in Spin-Polarized Density Functional Theory,' J. Chem. Phys. 113, 154114 (2009).
  111. Qin Wu, Paul W. Ayers, and Yingkai Zhang, 'Density-based energy decomposition analysis for intermolecular interactions with variationally optimized intermediate state energies', J. Chem. Phys. 131, 164112 (2009).
  112. Bijoy K. Dey and Paul W. Ayers, 'Computing the Chemical Reaction Path with a Ray-Based Fast Marching Technique for Solving the Hamilton-Jacobi equation in a General Coordinate System'; J. Math. Chem. 45, 981-1003 (2009).
  113. Paul W. Ayers and Juan I. Rodriguez, 'Out of One, Many: Using Moment Expansions of the Virial Relation to Deduce Universal Density Functionals from a Single System,' Can. J. Chem. (Ziegler Issue) 87, 1540-1545 (2009). [invited article]
  114. M. Torrent-Sucarrat, F. De Proft, Paul W. Ayers, and P. Geerlings, 'On the Applicability of the Local Hardness and Softness', Phys. Chem. Chem. Phys. 12, 1072-1080 (2010).
  115. James S. M. Anderson, Yuli Liu, Jordan W. Thomson, and Paul W. Ayers 'Predicting the Quality of Leaving Groups in Organic Chemistry: Tests Against Experimental Data', THEOCHEM 943, 168- 177 (2010). [invited article].
  116. B. Verstichel, Helen Van Aggelen, Dimitri Van Neck, Paul W. Ayers, and Patrick Bultinck, 'Subsystem Constraints in Variational Second Order Reduced Density Matrix Optimization: Curing Size Inconsistency', J. Chem. Phys. 132, 114113 (2010).
  117. Helen Van Aggelen, Brecht Verstichel, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers, and David L. Cooper, 'Chemical Verification of Variational Second-Order Density Matrix Based Potential Energy Surfaces for the N2 Isoelectronic Series.' J. Chem. Phys. 132, 114112 (2010).
  118. C. Morell, V. Labet, P. W. Ayers, N. L. Jorge, and A. Grand, 'Extending the ‘Grochala-Albrecht- Hoffmann Approximation’ to the Determination of the First Excited State Potential Energy Profile of a Reaction Step,' Chem. Phys. Lett. 485, 371-375 (2010).
  119. Steven Burger and Paul W. Ayers, 'Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces', Journal of Chemical Theory and Computation 6, 1490-1497 (2010).
  120. Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck, Paul W. Ayers, and Michel Warquier, 'Partitioning of the Molecular Density Matrix Over Atoms and Bond,' Journal of Chemical Physics 132, 164111 (pp. 1-10) (2010).

Publication stats for 2010

  1. Total publications (in 2009): 29
  2. Publications (so far in 2010): 8
  3. Total Citations (as of Dec. 2009): 594
  4. h-index: 26