1.6k citations · 7.9k across the 92 of their papers we have counts for
3 papers · 1 filter
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…
Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys
Stefano Curtarolo, Dane Morgan, Gerbrand Ceder
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for…