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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Martin Dračínský

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Open access Aug 2026

Beyond a single structure: complementary IR and NMR signatures of multi-minima noncovalent binding

Hydridic hydrogen atoms, where hydrogen carries increased electron density, form a distinct class of noncovalent interactions, yet their structural and energetic characteristics remain poorly understood. Shallow multi-minima potential-energy surfaces and competing low-energy docking motifs make conventional NMR insuffi...

M. Lamanec, M. Marchi, S. H. Hossein Hejazi et al. · 0 citations
Open access Aug 2026

Accurate and Efficient NMR Crystallography through Machine-Learning Geometry Optimization and Shielding Prediction.

We evaluated a fully machine-learning-assisted workflow for NMR crystallography by combining the Universal Model for Atoms (UMA) interatomic potential for crystal structure optimization with the ShiftML3 prediction of solid-state NMR shieldings. Benchmarking against conventional periodic density functional theory (DFT)...

E.v.a. Chaloupecká, O. Socha, Martin Dračínský · 0 citations
Open access Jul 2026

Quantitative Prediction of Exchangeable Proton Chemical Shifts

Accurately predicting NMR chemical shifts of exchangeable protons in solution remains challenging because of the combined influence of solute–solvent interactions and molecular dynamics. We introduce a framework that integrates machine-learning molecular dynamics (ML-MD) with the ShiftML3 machine-learning shielding mod...

O. Socha, Jana Pavlišová, Debashree Manna et al. · 2 citations

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