Charles J Moore
Publications
Viewing 9 of 9 publications
2011
, , , , , , , and . "A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.
, , , , , , , and . "Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials." Energy & Environmental Science 4 (2011) 3680–3688.
, , , , , and . "Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material." Journal of The Electrochemical Society 158.3 (2011) A309-A309.
, , , , , , and . "Formation enthalpies by mixing GGA and GGA+ U calculations." Physical Review B 84.4 (2011).
, , , , , and . "Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations." Journal of Materials Chemistry 21 (2011) 17147–17153.
, , , , , , and . "Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations." Chemistry of Materials 23.15 (2011) 3495–3508.
2012
, , , , , , , and . "A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries." Journal of The Electrochemical Society 159.5 (2012) A622-A633.
, , , , and . "Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability." Physical Review B 85 (2012) 155208–155208.
, , , , , , , , , and . "Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally." Chemistry of Materials 24 (2012) 2009–2016.