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Solvation free energies from machine learning molecular dynamics
In this paper, we propose an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles... -
Electronic supporting information to Maste et al. - The Accuracy Limit of Che...
This dataset has no description
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Microscopic structure of acetic acid in water and methanol
Some of the most important chemical reactions involve Brønsted acids and bases where the solvation structure and transport dynamics of charged defects in hydrogen-bonded... -
The structure of pharmaceuticals in aqueous solution: towards better drug sol...
The pharmaceutical industry has been described as being 'in a period of crisis' as the number of drug approvals relative to most major pharmaceutical companies Research and...
