Kieron Burke

Centre National de la Recherche Scientifique — France

Physics and Astronomy · Physical Sciences

71h-index260.2kcitations400works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(233), Spectroscopy and Quantum Chemical Studies(95), Machine Learning in Materials Science(72), Quantum, superfluid, helium dynamics(39), Advanced Physical and Chemical Molecular Interactions(36)

Publications400 total

Analyzing density-driven errors: Principles and pitfalls
2025
Ensemble Time-Dependent Density Functional Theory
arXiv (Cornell University)·2025Open Access
Optimization of Prodrug Activation by Enzymatic Cleavage of the β‐lactam Ring of Carbapenems
Chemistry - A European Journal·2025Open Access
Approximate normalizations for approximate density functionals
ArXiv.org·2025Open Access
Can machines learn density functionals? Past, present, and future of ML in DFT
arXiv (Cornell University)·2025· 1 citedOpen Access
Metal‐Catalyzed Cross‐Coupling for the Synthesis of β‐Lactam Drugs and Related Chemical Probes
ChemMedChem·2025· 1 citedOpen Access
Extending Density-Corrected Density Functional Theory to Large Molecular Systems
The Journal of Physical Chemistry Letters·2025· 4 cited
Extending Density-Corrected Density Functional Theory to Large Molecular Systems
2024· 1 cited
Exchange-Correlation Energy from Green’s Functions
Physical Review Letters·2024· 3 citedOpen Access
Correcting Dispersion Corrections with Density-Corrected DFT
Journal of Chemical Theory and Computation·2024· 6 cited
Correcting dispersion corrections with density-corrected DFT
2024Open Access
Perdew Festschrift editorial
The Journal of Chemical Physics·2024
Orbital-free potential functionals with submillihartree errors for single-well slabs
Physical review. B./Physical review. B·2024· 2 cited
Correcting dispersion corrections with density-corrected DFT
2024Open Access
Exact conditions for ensemble density functional theory
Physical review. B./Physical review. B·2024· 11 cited
Exchange-correlation energy from Green's functions
arXiv (Cornell University)·2024Open Access
Investigations of the exchange energy of neutral atoms in the large-<i>Z</i> limit
The Journal of Chemical Physics·2024· 5 cited
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory
The Journal of Chemical Physics·2023· 14 cited
Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
The Journal of Physical Chemistry Letters·2023· 12 cited
Investigations of the exchange energy of neutral atoms in the large-Z limit
arXiv (Cornell University)·2023Open Access
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Frequent Co-authors

John P. Perdew(17), Matthias Ernzerhof(9), Eunji Sim(6), Neepa T. Maitra(4), Min Cheol Kim(4), Adrienn Ruzsinszky(3), Gustavo E. Scuseria(3), Lucian A. Constantin(3), Yue Wang(3), E. K. U. Gross(3), Klaus‐Robert Müller(3), Robert J. Cave(3), Suhwan Song(3), Gábor I. Csonka(2), Oleg A. Vydrov(2), Xiaolan Zhou(2), Miguel A. L. Marques(2), John Snyder(2), Matthias Rupp(2), Katja Hansen(2)