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The Journal of Chemical Physics|January 3, 2025
The alchemical integral transform revisitedSimon León Krug, O Anatole von Lilienfeld
The Journal of Chemical Physics|October 25, 2024
Alchemical insights into approximately quadratic energies of iso-electronic atomsSimon León Krug, O Anatole von Lilienfeld
The Journal of Chemical Physics|January 22, 2025
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learningSimon León Krug, Danish Khan, O Anatole von Lilienfeld
The Journal of Chemical Physics|November 1, 2022
Relative energies without electronic perturbations via alchemical integral transformSimon León Krug, Guido Falk von Rudorff, O Anatole von Lilienfeld
The Journal of Chemical Physics|July 11, 2025
Antisymmetry rules of response properties in certain chemical spacesTakafumi Shiraogawa, Simon León Krug, Masahiro Ehara, et al.
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