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most citedGraph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition

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cond-mat.mtrl-sci2026

Data-driven atomistic modelling of hybrid halide perovskite passivation

Laura-Bianca Paşca, Henry J. Snaith, Volker L. Deringer

Molecular passivation of surface defects is key to improving the optoelectronic performance of hybrid halide perovskite materials, but the underlying atomistic mechanisms are incom…