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Coarse-graining protein energetics in sequence variables
Fei Zhou, Gevorg Grigoryan, Steve R. Lustig +3
We show that cluster expansions (CE), previously used to model solid-state materials with binary or ternary configurational disorder, can be extended to the protein design problem.…
The electronic structure and band gap of LiFePO4 and LiMnPO4
Fei Zhou, Kisuk Kang, Thomas Maxisch +2
Materials with the olivine LixMPO4 structure form an important new class of materials for rechargeable Li batteries. There is significant interest in their electronic properties be…
The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni
Fei Zhou, Matteo Cococcioni, Kisuk Kang +1
The Li intercalation potential of LiMPO4 and LiMSiO4 compounds with M = Fe, Mn, Co, and Ni is computed with the GGA+U method. It is found that this approach is considerably more ac…