Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

by Ceder, Gerbrand, Ong, Shyue Ping, Chan, Maria K., Armiento, Rickard R., Chevrier, Vincent L.
Published 2011

Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2

by Sun, Ruoshi, Chan, Maria K., Kang, ShinYoung, Ceder, Gerbrand
Published 2011

Efficient Band Gap Prediction for Solids

by Chan, Maria K., Ceder, Gerbrand
Published 2011

Prediction of semiconductor band edge positions in aqueous environments from first principles

by Wu, Yabi, Chan, Maria K., Ceder, Gerbrand
Published 2011

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

by Sun, Ruoshi, Chan, Maria K., Ceder, Gerbrand
Published 2011

Cluster expansion and optimization of thermal conductivity in SiGe nanowires

by Chan, Maria K., Reed, J., Donadio, D., Mueller, Timothy K., Meng, Ying Shirley, Galli, G., Ceder, Gerbrand
Published 2010