First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...
Gas sensing material screening faces challenges due to costly trial-and-error methods and the complexity of multi-parameter ...
Two-dimensional (2D) materials show great promise for photocatalysis, a key technology for sustainable energy solutions like water splitting. However, optimizing their performance requires precise ...
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