Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections
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We benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as...
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2016 ◽
Vol 18
(42)
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pp. 29064-29075
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2008 ◽
Vol 155
(12)
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pp. A975
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