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Research
Latest papers
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets
Journal of Computational Chemistry · 2026
Electronegativity as a Ranking of Atoms’ and Functional Groups’ Ability to Take Electrons from Other Moieties in a Molecule
Journal of Physical Chemistry A · 2026
Selector: A General Python Library for Diverse Subset Selection
Journal of Chemical Information and Modeling · 2026 · senior author
Latest funding
- $497,600
Quantum Information, Chemistry, Materials and Machine learning for Intermediate-scale Quantum Computing
NSERC · 2023 · Co-investigator
- $250,000
Optimal Transport methods in One-body Reduced Density Matrix Functional Theory
SSHRC · 2021 · Co-investigator
- $170,000
Theoretical Chemical Design with Machine Learning: Model Development and Applications
NSERC · 2020 · Principal investigator
37 publications.
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets
Bajaj A, Heidar‐Zadeh F, Stuyver T, Habershon S, W.Ayers P, De Proft F
Electronegativity as a Ranking of Atoms’ and Functional Groups’ Ability to Take Electrons from Other Moieties in a Molecule
Al Nabulsi A, Heidar-Zadeh F, Adams W, Ayers PW
Selector: A General Python Library for Diverse Subset Selection
Meng F, González MM, Chuiko V, Tehrani A, Al Nabulsi AR, Broscius A, Khaleel H, López-Pérez K, Miranda-Quintana RA, Ayers PW
Topological regions and experimental carcinogenicity data of polycyclic aromatic hydrocarbons: a comprehensive resource for prediction models
Welearegay M, Holas A, Balawender R, Ayers PW, Chan M, Heidar-Zadeh F
Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory
Richer M, González MM, Sanchez-Diaz G, Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW
Systematic Testing of the Maximum Hardness and Minimum Electrophilicity Principles.
Al Nabulsi AR, Heidar-Zadeh F, Ayers PW
The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation.
Heidar-Zadeh F
Reverse Engineering Atomic Densities for Charge Model 5 (CM5) to Compute Atomic Properties Beyond Charges.
Heidar-Zadeh F, Hosseinzadeh O
Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.
van Zyl M, Castillo-Orellana C, Pujal L, Heidar-Zadeh F
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
Wang B, Geerlings P, Heidar-Zadeh F, Ayers PW, De Proft F
Quantum Information, Chemistry, Materials and Machine learning for Intermediate-scale Quantum Computing
Principal investigators: Gerolin, Augusto A
Keywords: density matrix functional theory; optimal transport; quantum information; quantum optimal transport; quantum reservoir computing; strongly correlated electron systems
Optimal Transport methods in One-body Reduced Density Matrix Functional Theory
Principal investigators: Gerolin, Augusto
Keywords: Multi-marginal Optimal Transport Generalized Density Functional Theory Electronic Structure One-body Reduced Density Matrix Functional Theory Quantum marginal problem
Theoretical Chemical Design with Machine Learning: Model Development and Applications
Principal investigators: Heidar Zadeh, Farnaz
Keywords: quantum chemistry; theoretical and computational chemistry; method development in quantum chemistry; machine learning; molecular modelling; molecular interactions; chemical reactivity prediction; conceptual quantum chemistry; atoms-in-molecules partitioning; scientific software development
Theoretical Chemical Design with Machine Learning: Model Development and Applications
Principal investigators: Heidar Zadeh, Farnaz
From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.
Frequent collaborators
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