An accurate and efficient framework for modelling the surface chemistry of ionic materials
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DOI: 10.1038/s41557-025-01884-y
Abstract: Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces that are crucial to advancing applications in heterogeneous catalysis, energy storage and greenhouse gas sequestration. Unfortunately, achieving the accuracy needed for reliable predictions has… read more here.
Keywords: chemistry; framework; ionic materials; correlated wavefunction ... See more keywords