ArticleJournal of molecular modeling2026
First principles exploration of high hydrogen storage capacity of lithium-based perovskite hydrides.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThe search for efficient solid-state hydrogen storage materials is essential for advancing clean energy technologies. In this work, Li-based perovskite hydrides (LiBH
methodsAll calculations were performed within the framework of density functional theory (DFT) using the Quantum ESPRESSO package. The exchange-correlation energy was treated using the generalized gradient approximation in the Perdew-Burke-Ernzerhof (GGA-PBE) form, and electron-ion interactions were described using ultrasoft pseudopotentials. Valence configurations included Li (2s
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