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Structural, energetic and thermodynamic analyses of Ca(BH4)(2)center dot 2NH(3) from first principles calculations

Yuan, P-F; Wang, F; Sun, Q; Jia, Y; Guo, Z-X; (2012) Structural, energetic and thermodynamic analyses of Ca(BH4)(2)center dot 2NH(3) from first principles calculations. JOURNAL OF SOLID STATE CHEMISTRY , 185 206 - 212. 10.1016/j.jssc.2011.11.009.

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Type:Article
Title:Structural, energetic and thermodynamic analyses of Ca(BH4)(2)center dot 2NH(3) from first principles calculations
DOI:10.1016/j.jssc.2011.11.009
Keywords:Inorganic compounds, Ab initio calculations, Band-structure, Thermodynamic properties
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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