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Paul W. Ayers

mcmaster university

76H-index
518Paper Count
2.1WCitation Count
Published Papers 165
Publication Date
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A New Family of Seniority-Restricted Coupled Cluster Methods
errThe Journal of Physical Chemistry A
IF2.8
err2026-05-29
err0
PREAI
errRugwed Lokhande; Carlos E. V. de Moura; Krisztina Zsigmond; Paul W. Ayers; Ramón Alain Miranda-Quintana
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Don’t be a square: Approximate treatment of electron correlation via a single, rectangular, determinant
errComputational and Theoretical Chemistry
IF2.8
err2026-05-08
err0
errOAAI
errMarco Martínez González; Daniel Fernando Calero-Osorio; Jessica Ortlieb; Paul W. Ayers
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Systematic Testing of the Maximum Hardness and Minimum Electrophilicity Principles
errThe Journal of Physical Chemistry A
IF2.8
err2026-04-10
err0
PREAI
errAbdul Rahman Al Nabulsi; Farnaz Heidar-Zadeh; PaulPaul W. Ayers
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Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory
errThe Journal of Physical Chemistry Letters
IF0
err2026-04-08
err0
PREAI
errMichelle Richer; Marco Martínez González; Gabriela Sanchez-Diaz; Ramón Alain Miranda-Quintana; Farnaz Heidar-Zadeh; Paul W. Ayers
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Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets
errJournal of Computational Chemistry
IF4.8
err2026-04-08
err0
PREAI
errAshima Bajaj; Farnaz Heidar-Zadeh; Thijs Stuyver; Scott Habershon; Paul W.Ayers; Frank De Proft
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Predicting the Post-Hartree‒Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach
errMolecules
IF4.6
err2026-03-03
err0
errOAAI
errPing Wang; Dongxiong Hu; Linling Lu; Yilin Zhao; Jingbo Chen; Paul W. Ayers; Shubin Liu; Dongbo Zhao
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Seniority-Zero Canonical Transformation Theory: Error Reduction via Late Truncation
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-04
err0
PREAI
errDaniel F. Calero-Osorio; Paul W. Ayers
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Electronegativity as a Ranking of Atoms' and Functional Groups' Ability to Take Electrons from Other Moieties in a Molecule
errJournal of Physical Chemistry A
IF2.8
err2026-02-01
err1
PREAI
errAl Nabulsi, Abdul Rahman; Heidar-Zadeh, Farnaz; Adams, William; Ayers, Paul W.
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Counterexamples to the Convexity of the Energy for Coulomb Particles
errJournal of Physical Chemistry Letters
IF4.6
err2026-02-01
err1
PREAI
errGonzalez, Marco Martinez; Ayers, Paul W.
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Selector: A General Python Library for Diverse Subset Selection
errJournal of Chemical Information and Modeling
IF5.3
err2026-01-27
err0
PREAI
errFanwang Meng; Marco Martínez González; Valerii Chuiko; Alireza Tehrani; Abdul Rahman Al Nabulsi; Abigail Broscius; Hasan Khaleel; Kenneth López-Pérez; Ramón Alain Miranda-Quintana; Paul W. Ayers; Farnaz Heidar-Zadeh
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Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-12-01
err0
PREAI
errHe, Xin; Liu, Wenjian; Ayers, Paul W.; Liu, Shubin
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Can the FCI energies/properties be predicted with HF/DFT densities?
errJOURNAL OF CHEMICAL SCIENCES
IF2
err2025-11-26
err1
PREAI
errZhao, Yilin; Richer, Michelle; Ayers, Paul W.; Liu, Shubin; Zhao, Dongbo
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Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles
errTHEORETICAL CHEMISTRY ACCOUNTS
IF1.5
err2025-11-17
err1
PREAI
errAyers, Paul W.; Gonzalez, Marco Martinez
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Seniority-zero wavefunction parameterizations
errTHEORETICAL CHEMISTRY ACCOUNTS
IF1.5
err2025-11-04
err0
PREAI
errCalero-Osorio, Daniel F.; Ayers, Paul W.
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The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errBarrera, Yoshio; Rocha-Rinza, Tomas; Mulks, Florian F.; Ayers, Paul W.; Anderson, James S. M.
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Some recent advances of information-theoretic approach in density functional theory
errJOURNAL OF CHEMICAL SCIENCES
IF2
err2025-09-26
err0
PREAI
errFinley, Kyle J.; He, Xin; Liu, Wenjian; Ayers, Paul W.; Liu, Shubin
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AtomDB: A Python Library and Database for Atomic and Promolecular Properties
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-02-28
err0
PREAI
errDiaz, Gabriela Sanchez; Richer, Michelle; Gonzalez, Marco Martinez; van Zyl, Maximilian; Pujal, Leila; Tehrani, Alireza; Bianchi, Julianna; Chuiko, Valerii; Erhard, Jannis; Meng, Fanwang; Ayers, Paul W.
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Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-04
err0
PREAI
errWang, Bin; Geerlings, Paul; Heidar-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank
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Meijer-G and other resummation strategies for the Moller-Plesset perturbation series
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-11-21
err0
PREAI
errZhao, Yilin; Zhang, Wenbiao; Rong, Chunying; Ayers, Paul W.
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Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-08
err4
PREAI
errHeidar-Zadeh, Farnaz; Castillo-Orellana, Carlos; van Zyl, Maximilian; Pujal, Leila; Verstraelen, Toon; Bultinck, Patrick; Vohringer-Martinez, Esteban; Ayers, Paul W.
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Research Directions

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Co-authors
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