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117. Beyond Tripeptides: Two-Step Active Machine Learning for Very Large Data sets

J. Chem. Theory Comput. 2021, 17, 3221.

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van Teijlingen, A.; Tuttle, T.

J. Chem. Theory Comput. 2021 17 3221.

116. Catalyst design in C–H activation: a case study in the use of binding free energies to rationalise intramolecular directing group selectivity in iridium catalysis
118. Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field

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