Author

R. Drautz

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Preprint Jul 2026

Computing binary alloy phase diagrams with explicit configurational and vibrational entropy

Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the same atomistic framework remains challenging. Here, we extend non-equilibrium thermodynamic integration to composition-dependent transformatio...

Sarath Menon, M. Poul, T. Hickel et al. · 0 citations

Preprint Jul 2026

Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity

Aromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H$\cdots \pi$ hydrogen bonds, yet widely used force fields and state-of-the-art density functional approaches struggle to provide a consistent picture of these pivotal interactions. We introduce a data-efficient...

N. Stolte, H. Forbert, Yu. Lysogorskiy et al. · 0 citations