Author

C. R. A. Catlow

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Open access Aug 2026

A multi-scale mixture of experts model for cross-size structural prediction of Cu nanoparticles

Predicting structures and energetics of metallic nanoparticles across wide size ranges remains challenging because the balance of interaction scales changes rapidly with system size. We introduce a multi-scale Mixture-of-Experts (MoE) architecture for Cu clusters and nanoparticles that explicitly separates short-, me...

Yunyu Zhang, Keith T. Butler, C. R. A. Catlow · npj Computational Materials · 0 citations

Open access Jul 2026

Interfacial Nucleation Pathways Governing Polymorph Selection Revealed by Synchrotron-Based In Situ GIWAXS and Molecular Simulations

Gas–liquid interfacial nucleation can influence organic crystallization, yet its mechanistic role in polymorph selection remains poorly understood. Here, we demonstrate that nucleation at the gas–liquid interface of flufenamic acid solutions governs polymorph selection and gives rise to a pronounced concentration-depen...

Yu Liu, Xu Zhang, Xingfan Zhang et al. · Journal of the American Chem... · 0 citations