Publications

Found 293 results
Filters: Author is Gerbrand Ceder  [Clear All Filters]
2012
G. Ceder, Mo, Y., and Ong, S. P., Basic calculations on the atomic-scale and engineering limitations of Li-air batteries, Abstracts of Papers of the American Chemical Society, vol. 243, 2012.
H. Chen, Hautier, G., Jain, A., Moore, C., Kang, B., Doe, R., Wu, L., Zhu, Y., Tang, Y., and Ceder, G., Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally, Chemistry of Materials, vol. 24, no. 11, pp. 2009 - 2016, 2012.
D. Gunter, Cholia, S., Jain, A., Kocher, M., Persson, K., Ramakrishnan, L., Ong, S. Ping, and Ceder, G., Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project. 2012.
S. Kim, Ma, X., Ong, S. Ping, and Ceder, G., A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation, Physical Chemistry Chemical Physics, vol. 14, no. 44, pp. 15571 - 15578, 2012.
A. Jain, Hautier, G., Moore, C., Kang, B., Lee, J., Chen, H., Twu, N., and Ceder, G., A Computational Investigation of Li9M3(P2O7)(3)(PO4)(2) (M = V, Mo) as Cathodes for Li Ion Batteries, Journal of the Electrochemical Society, vol. 159, no. 5, pp. A622 - A633, 2012.
S. Upreti, Chernova, N. A., Xiao, J., Miller, J. K., Yakubovich, O. V., Cabana, J., Grey, C. P., Chevrier, V. L., Ceder, G., Musfeldt, J. L., and M. Whittingham, S., Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals, Chemistry of Materials, vol. 24, no. 1, pp. 166 - 173, 2012.
S. - W. Kim, Seo, D. - H., Ma, X., Ceder, G., and Kang, K., Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries, Advanced Energy Materials, vol. 2, no. 7, pp. 710 - 721, 2012.
D. Qian, Hinuma, Y., Chen, H., Du, L. - S., Carroll, K. J., Ceder, G., Grey, C. P., and Meng, Y. S., Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide, Journal of the American Chemical Society, vol. 134, no. 14, pp. 6096 - 6099, 2012.
Y. Mo, Ong, S. Ping, and Ceder, G., First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material, Chemistry of Materials, vol. 24, no. 1, pp. 15 - 17, 2012.
J. M. Florez, Ong, S. P., Onbasli, M. C., Dionne, G. F., Vargas, P., Ceder, G., and Ross, C. A., First-principles insights on the magnetism of cubic SrTi1-xCoxO3-delta, Applied Physics Letters, vol. 100, no. 25, 2012.
S. Ping Ong, Mo, Y., and Ceder, G., Low hole polaron migration barrier in lithium peroxide, Physical Review B, vol. 85, no. 8, 2012.
A. Jain, Hautier, G., Ong, S. Ping, Moore, C., Kang, B., Chen, H., Ma, X., Kim, J. Chul, Kocher, M., Gunter, D., Cholia, S., Greiner, A., Bailey, D. H., Skinner, D., Persson, K., and Ceder, G., Materials Project: A public materials database and its application to lithium ion battery cathode design, Abstracts of Papers of the American Chemical Society, vol. 243, 2012.
K. A. Persson, Waldwick, B., Lazic, P., and Ceder, G., Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states, Physical Review B, vol. 85, no. 23, 2012.
H. Chen, Hautier, G., and Ceder, G., Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates, Journal of the American Chemical Society, vol. 134, no. 48, pp. 19619 - 19627, 2012.
2011
V. L. Chevrier and Ceder, G., Challenges for Na-ion Negative Electrodes, Journal of the Electrochemical Society, vol. 158, no. 9, pp. A1011 - A1014, 2011.
S. Ping Ong, Chevrier, V. L., and Ceder, G., Comparison of small polaron migration and phase separation in olivine LiMnPO4 and LiFePO4 using hybrid density functional theory, Physical Review B, vol. 83, no. 7, 2011.
G. Hautier, Fischer, C., Ehrlacher, V., Jain, A., and Ceder, G., Data Mined Ionic Substitutions for the Discovery of New Compounds, Inorganic Chemistry, vol. 50, no. 2, pp. 656 - 663, 2011.
X. Ma, Chen, H., and Ceder, G., Electrochemical Properties of Monoclinic NaMnO2, Journal of the Electrochemical Society, vol. 158, no. 12, pp. A1307 - A1312, 2011.
S. Ping Ong, Andreussi, O., Wu, Y., Marzari, N., and Ceder, G., Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations, Chemistry of Materials, vol. 23, no. 11, pp. 2979 - 2986, 2011.
T. Mueller, Hautier, G., Jain, A., and Ceder, G., Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing, Chemistry of Materials, vol. 23, no. 17, pp. 3854 - 3862, 2011.
R. Sun and Ceder, G., Feasibility of band gap engineering of pyrite FeS2, Physical Review B, vol. 84, no. 24, 2011.
R. Sun, Chan, M. K. Y., and Ceder, G., First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance, Physical Review B, vol. 83, no. 23, 2011.
Y. Mo, Ong, S. Ping, and Ceder, G., First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery, Physical Review B, vol. 84, no. 20, 2011.
A. Jain, Hautier, G., Ong, S. Ping, Moore, C. J., Fischer, C. C., Persson, K. A., and Ceder, G., Formation enthalpies by mixing GGA and GGA plus U calculations, Physical Review B, vol. 84, no. 4, 2011.
A. Jain, Hautier, G., Moore, C. J., Ong, S. Ping, Fischer, C. C., Mueller, T., Persson, K. A., and Ceder, G., A high-throughput infrastructure for density functional theory calculations, Computational Materials Science, vol. 50, no. 8, pp. 2295 - 2310, 2011.

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