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Organic Chemistry

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conformational searching

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2 results in Keywords: conformational searching

Theoretical and Computational Chemistry

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Corin Wagen, Arien Wagen

Version 1 posted 08 March 2024

696

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Theoretical and Computational Chemistry

CONFPASS: fast DFT re-optimizations of structures from conformation searches

Ching Ching Lam, Jonathan M. Goodman

Version 2 posted 14 June 2023

370

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