Paul W. Ayers

McMaster University — Canada

Physics and Astronomy · Physical Sciences

76h-index21.1kcitations515works4.72yr avg
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Research Topics

Advanced Chemical Physics Studies(256), Spectroscopy and Quantum Chemical Studies(130), Machine Learning in Materials Science(71), Computational Drug Discovery Methods(65), Free Radicals and Antioxidants(61)

Publications515 total

Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties
The Journal of Physical Chemistry A·2025
Can the FCI energies/properties be predicted with HF/DFT densities?
Journal of Chemical Sciences·2025· 1 cited
Selector: A General Python Library for Diverse Subset Selection
2025Open Access
Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles
Theoretical Chemistry Accounts·2025· 2 cited
|Δµ| Big Is ”Not Bad”? A Quantitative Assessment.
2025Open Access
Don’t be a square: approximate treatment of electron correlation via a single, rectangular, determinant
2025Open Access
Seniority-Zero Canonical Transformation Theory: Reducing Truncation Error with Late Truncation
arXiv (Cornell University)·2025Open Access
Seniority-zero wavefunction parameterizations
Theoretical Chemistry Accounts·2025· 2 cited
Seniority-zero states are mean-field wavefunctions
The Journal of Chemical Physics·2025· 4 cited
Optimizing and benchmarking the computation of the permanent of general matrices
arXiv (Cornell University)·2025Open Access
The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales
Journal of Chemical Theory and Computation·2025Open Access
Some recent advances of information-theoretic approach in density functional theory
Journal of Chemical Sciences·2025
Seniority-zero Linear Canonical Transformation Theory
arXiv (Cornell University)·2025Open Access
A new family of seniority-restricted coupled cluster methods
arXiv (Cornell University)·2025Open Access
Predicting the Post-Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach
Molecules·2025· 1 citedOpen Access
Exploring the Core Concepts of Quantum Chemistry: A Comprehensive Review
2025Open Access
B3clf: A Resampling-Integrated Machine Learning Framework to Predict Blood-Brain Barrier Permeability
2025Open Access
Predicting the Post‐Hartree‒Fock Electron Correlation Energy of Complex Systems with the Information‐Theoretic Approach
Preprints.org·2025· 1 citedOpen Access
Extending the information-theoretic approach from the (one) electron density to the pair density
The Journal of Chemical Physics·2025· 7 cited
Information Theory Meets Quantum Chemistry: A Review and Perspective
Entropy·2025· 8 citedOpen Access
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Frequent Co-authors

Patrick Bultinck(8), Robert G. Parr(6), James S. M. Anderson(5), Paul Geerlings(5), Frank De Proft(5), Dimitri Van Neck(5), Pratim Kumar Chattaraj(4), Christophe Morell(4), Toon Verstraelen(4), Peter A. Limacher(4), Paul A. Johnson(4), Stijn De Baerdemacker(4), Christian Van Alsenoy(3), Ramon Carbó‐Dorca(3), Weitao Yang(3), Alejandro Toro‐Labbé(3), Mel Levy(3), Farnaz Heidar‐Zadeh(3), Junia Melin(3), Yingkai Zhang(2)