most citedConductance of a Conjugated Molecule with Carbon Nanotube Contacts

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physics.chem-ph2026

Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections

Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes +4

Fast and accurate chemical shielding estimators are essential for shielding-driven Nuclear Magnetic Resonance (NMR) crystallography. Machine-learning models for shielding predictio…