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most citedHighly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning

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physics.chem-ph2026

Efficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approach

Xiao Liu, Kaushik D. Nanda, Jiashu Liang +1

Absolute nuclear magnetic shielding constants and relative chemical shifts are second-derivative response properties that underpin the interpretation of Nuclear Magnetic Resonance…