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The alchemical integral transform revisited.
J Chem Phys. 2025 Jan 7;162(1):014110. doi: 10.1063/5.0245863.
J Chem Phys. 2025.
PMID: 39749902
Relative energies without electronic perturbations via alchemical integral transform.
Krug SL, von Rudorff GF, von Lilienfeld OA.
Krug SL, et al.
J Chem Phys. 2022 Oct 28;157(16):164109. doi: 10.1063/5.0111511.
J Chem Phys. 2022.
PMID: 36319406
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Alchemical insights into approximately quadratic energies of iso-electronic atoms.
Krug SL, von Lilienfeld OA.
Krug SL, et al.
J Chem Phys. 2024 Oct 28;161(16):164308. doi: 10.1063/5.0225865.
J Chem Phys. 2024.
PMID: 39450736
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Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning.
Krug SL, Khan D, von Lilienfeld OA.
Krug SL, et al.
J Chem Phys. 2025 Jan 28;162(4):044101. doi: 10.1063/5.0241872.
J Chem Phys. 2025.
PMID: 39840676
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