# Publications

Found 32 results

“A high-throughput infrastructure for density functional theory calculations”, Computational Materials Science, vol. 50, no. 8, pp. 2295 - 2310, 2011.

, “Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations”, Journal of Materials Chemistry, vol. 21, no. 43, pp. 17147 - 17153, 2011.

, “Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations”, Chemistry of Materials, vol. 23, no. 15, pp. 3495 - 3508, 2011.

, “Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials”, Energy & Environmental Science, vol. 4, no. 9, pp. 3680 - 3688, 2011.

, “Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory”, Electrochimica Acta, vol. 55, no. 11, pp. 3804 - 3811, 2010.

, “Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations”, Electrochemistry Communications, vol. 12, no. 3, pp. 427 - 430, 2010.

, “Li-Fe-P-O-2 phase diagram from first principles calculations”, Chemistry of Materials, vol. 20, no. 5, pp. 1798 - 1807, 2008.

,