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Browsing by Subject Ab initio calculations

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Issue DateTitleAuthor(s)
Mar-2003Ab initio calculation of the voltage profile for LiC6Kganyago, KR; Ngoepe, PE; Catlow, CRA
Jun-2010Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloysPhasha, MJ; Ngoepe, PE; Chauke, HR; Pettifor, DR; Nguyen-Mann, D
Mar-2014Structural and electrochemical properties of aluminium doped LiMn2O4 cathode materials for Li battery: experimental and ab initio calculationsKebede, MA; Phasha, MJ; Kunjuzwa, N; Le Roux, LJ; Mkhonto, D; Ozoemena, KI; Mathe, MK
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