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-based surface hopping (X-SH). Applications will be carried out in collaboration with experimental groups aiming to understand at atomistic resolution how electronic excitations (``excitons”) dissociate
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datasets, modelling approaches, and performance metrics; develop physics-informed and data-efficient machine learning models to predict sorbent behaviour from sparse and multi-modal experimental data; and
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and operating conditions while maintaining quality standards. However, such rigorous models require extensive modelling and experimental validation, creating a need for tools with moderate modelling
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