Ondřej Socha

Všechny publikace

Nejnovější publikace

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

E. Chaloupecká O. Socha M. Dračínský

Journal of Physical Chemistry Letters 17 (35): 10115–10121 (2026)

Quantitative Prediction of Exchangeable Proton Chemical Shifts

O. Socha J. Pavlišová D. Manna M. Dračínský

Nature Communications 17: 8842 (2026)

NMR-Challenge for LLMs: Evaluating Chemical Reasoning in Humans and AI

S. Sharlin F. Agbere K. Ishimwe Z. Osifová O. Socha M. Dračínský T. R. Josephson

Journal of Chemical Information and Modeling 66 (11): 6299–6312 (2026)

Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds

D. Manna R. Lo M. Lamanec J. Pavlišová O. Socha M. Dračínský P. Hobza

Journal of Chemical Theory and Computation 21 (15): 7495–7502 (2025)