Gerbrand Ceder

  • Visiting Professor of Materials Science and Engineering
  • Metallurgy and Materials Science Engineer, Catholic University of Leuven, Belgium, 1988
  • PhD Materials Science, University of California, Berkeley, 1991

Computational Materials Science; Energy Storage; Nanotechnology; Thermodynamics

Gerbrand Ceder

Research

Professor Ceder's group specializes in designing and understanding advanced materials by means of computational modeling and experimental research. By combining theoretical and experimental efforts in one group, the effectiveness of both is enhanced. First principles computations, whereby the properties of materials are predicted from basic physics, has become one of the most powerful tools in Materials Research and Design. This group develops these tools and applies them to technologically relevant problems, often in collaboration with key industrial or government partners. Materials phenomena include: phase stability and cohesion in solids, diffusion, interaction of matter with radiation, and phase transformation. Applications have included: high temperature superconductors, electrodes for rechargeable batteries, and high temperature alloys. The environment is highly multidisplinary, containing students with a range of backgrounds making use of cutting edge techniques from such fields as materials science, engineering, chemistry, physics, computer science, and mathematics.

Recent News

Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials

Abstract: There is an urgent need for low-cost, resource-friendly, high-energy-density cathode materials for lithium-ion batteries to satisfy the rapidly increasing need for electrical energy storage. To replace the nickel and cobalt, which are limited resources and are…   more

Materials Genome Project continues to grow

In 2006, Professor Gerd Ceder began the Materials Genome Project— which is now has tens of thousands of compounds in a database used by more than 3000 researchers. See the…   more

Materials Project provides database of materials properties

The Materials Project, a collaboration between MIT and LBNL, uses computers to determine and predict the properties of a material, making it possible to find the right material, without months or years of experimentation. This project grew out of research in Prof. Gerd Ceder's group and was…   more

Publications

2017

E. A. Olivetti, Ceder, G., Gaustad, G. G., and Fu, X., “Lithium-Ion Battery Supply Chain Considerations: Analysis of Potential Bottlenecks in Critical Metals”, Joule, vol. 1. pp. 229-243, 2017.
E. Kim, Huang, K., Saunders, A., McCallum, A., Ceder, G., and Olivetti, E., “Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning”, Chemistry of Materials, vol. 29. pp. 9436-9444, 2017.

2016

M. Moradi et al., “A bio-facilitated synthetic route for nano-structured complex electrode materials”, Green Chemistry, vol. 18. pp. 2619-2624, 2016.

2015

H. Gwon et al., “Ion-Exchange Mechanism of Layered Transition-Metal Oxides: Case Study of LiNi0.5Mn0.5O2 (vol 53, pg 8083, 2014)”, Inorganic Chemistry, vol. 54. pp. 2081-2081, 2015.
S. P. Ong et al., “The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles”, Computational Materials Science, vol. 97. pp. 209-215, 2015.
I. E. Castelli et al., “New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations”, Advanced Energy Materials, vol. 5. 2015.
N. Twu et al., “Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in LixNi2-4x/3Sbx/3O2”, Nano Letters, vol. 15. pp. 596-602, 2015.
D. Wu, Li, X., Xu, B., Twu, N., Liu, L., and Ceder, G., “NaTiO2: a layered anode material for sodium-ion batteries”, Energy & Environmental Science, vol. 8. pp. 195-202, 2015.
A. Jain, Hautier, G., Ong, S. P., Dacek, S., and Ceder, G., “Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study”, Physical Chemistry Chemical Physics, vol. 17. pp. 5942-5953, 2015.

2014

X. Li, Wu, D., Zhou, Y. -N., Liu, L., Yang, X. -Q., and Ceder, G., “O3-type Na(Mn0.25Fe0.25Co0.25Ni0.25)O-2: A quaternary layered cathode compound for rechargeable Na ion batteries”, Electrochemistry Communications, vol. 49. pp. 51-54, 2014.
Y. Mo, Ong, S. P., and Ceder, G., “Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations”, Chemistry of Materials, vol. 26. pp. 5208-5214, 2014.
Y. Lei, Li, X., Liu, L., and Ceder, G., “Synthesis and Stoichiometry of Different Layered Sodium Cobalt Oxides”, Chemistry of Materials, vol. 26. pp. 5288-5296, 2014.
A. Urban, Lee, J., and Ceder, G., “The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes”, Advanced Energy Materials, vol. 4. 2014.
S. P. Ong, Mo, Y., Richards, W. D., Miara, L., Lee, H. S., and Ceder, G., “First principles design of lithium superionic conductors”, Abstracts of Papers of the American Chemical Society, vol. 248. 2014.
S. P. Ong, Kang, S. Y., Mo, Y., and Ceder, G., “Insights into nanoscale phase stability and charging mechanisms in alkali-O-2 batteries from first principles calculations”, Abstracts of Papers of the American Chemical Society, vol. 248. 2014.
S. P. Ong, Wu, Y., Andreussi, O., Marzari, N., and Ceder, G., “Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations”, Abstracts of Papers of the American Chemical Society, vol. 248. 2014.
B. Orvananos et al., “Architecture Dependence on the Dynamics of Nano-LiFePO4 Electrodes”, Electrochimica Acta, vol. 137. pp. 245-257, 2014.
L. Yang, Dacek, S., and Ceder, G., “Proposed definition of crystal substructure and substructural similarity”, Physical Review B, vol. 90. 2014.
H. Gwon et al., “Ion-Exchange Mechanism of Layered Transition-Metal Oxides: Case Study of LiNi0.5Mn0.5O2”, Inorganic Chemistry, vol. 53. pp. 8083-8087, 2014.
J. C. Kim et al., “Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode”, Chemistry of Materials, vol. 26. pp. 4200-4206, 2014.
X. Li et al., “Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2”, Nature Materials, vol. 13. pp. 586-592, 2014.
R. Armiento, Kozinsky, B., Hautier, G., Fornari, M., and Ceder, G., “High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability”, Physical Review B, vol. 89. 2014.
G. Hautier, Miglio, A., Ceder, G., Rignanese, G. -M., and Gonze, X., “What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis”, Abstracts of Papers of the American Chemical Society, vol. 247. 2014.
H. Zhu, Sun, W., Armiento, R., Lazic, P., and Ceder, G., “Band structure engineering through orbital interaction for enhanced thermoelectric power factor”, Applied Physics Letters, vol. 104. 2014.
S. Y. Kang, Mo, Y., Ong, S. P., and Ceder, G., “Nanoscale Stabilization of Sodium Oxides: Implications for Na-O-2 Batteries”, Nano Letters, vol. 14. pp. 1016-1020, 2014.
J. Lee, Urban, A., Li, X., Su, D., Hautier, G., and Ceder, G., “Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries”, Science, vol. 343. pp. 519-522, 2014.
P. Vassilaras, Toumar, A. J., and Ceder, G., “Electrochemical properties of NaNi1/3Co1/3Fe1/3O2 as a cathode material for Na-ion batteries”, Electrochemistry Communications, vol. 38. pp. 79-81, 2014.
H. D. Yoo et al., “A Magnesium-Activated Carbon Hybrid Capacitor”, Journal of the Electrochemical Society, vol. 161. pp. A410 - A415, 2014.
A. Abdellahi, Akyildiz, O., Malik, R., Thornton, K., and Ceder, G., “Particle-size and morphology dependence of the preferred interface orientation in LiFePO4 nano-particles”, Journal of Materials Chemistry A, vol. 2. pp. 15437-15447, 2014.
W. G. Zeier, Zhu, H., Gibbs, Z. M., Ceder, G., Tremel, W., and Snyder, J., “Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4”, Journal of Materials Chemistry C, vol. 2. pp. 10189-10194, 2014.

2013

L. Yang and Ceder, G., “Data-mined similarity function between material compositions”, Physical Review B, vol. 88. 2013.
X. Sun, Xu, Y., Ding, P., Jia, M., and Ceder, G., “The composite rods of MnO and multi-walled carbon nanotubes as anode materials for lithium ion batteries”, Journal of Power Sources, vol. 244. pp. 690-694, 2013.
G. Ceder and Persson, K., “WORLD CHANGING IDEAS”, Scientific American, vol. 309. pp. 34-40, 2013.
Y. Wu and Ceder, G., “First Principles Study on Ta3N5:Ti3O3N2 Solid Solution As a Water-Splitting Photocatalyst”, Journal of Physical Chemistry C, vol. 117. pp. 24710-24715, 2013.
P. Lazic et al., “Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination”, Journal of Physics-Condensed Matter, vol. 25. 2013.
W. Sun and Ceder, G., “Efficient creation and convergence of surface slabs”, Surface Science, vol. 617. pp. 53-59, 2013.
S. Y. Kang, Mo, Y., Ong, S. P., and Ceder, G., “A Facile Mechanism for Recharging Li2O2 in Li-O-2 Batteries”, Chemistry of Materials, vol. 25. pp. 3328-3336, 2013.
L. J. Miara et al., “Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x-y(La3-xRbx)(Zr2-yTay)O-12 (0 <= x <= 0.375, 0 <= y <= 1) Superionic Conductor: A First Principles Investigation”, Chemistry of Materials, vol. 25. pp. 3048-3055, 2013.
G. Hautier, Miglio, A., Ceder, G., Rignanese, G. -M., and Gonze, X., “Identification and design principles of low hole effective mass p-type transparent conducting oxides”, Nature Communications, vol. 4. 2013.
H. Chen et al., “Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries”, Chemistry of Materials, vol. 25. pp. 2777-2786, 2013.
A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation”, Apl Materials, vol. 1. 2013.
G. Hautier, Jain, A., Mueller, T., Moore, C., Ong, S. P., and Ceder, G., “Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals”, Chemistry of Materials, vol. 25. pp. 2064-2074, 2013.
V. L. Chevrier, Hautier, G., Ong, S. P., Doe, R. E., and Ceder, G., “First-principles study of iron oxyfluorides and lithiation of FeOF”, Physical Review B, vol. 87. 2013.
S. P. Ong et al., “Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis”, Computational Materials Science, vol. 68. pp. 314-319, 2013.
S. P. Ong, Mo, Y., Richards, W. D., Miara, L., Lee, H. S., and Ceder, G., “Phase stability, electrochemical stability and ionic conductivity of the Li10 +/- 1MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors”, Energy & Environmental Science, vol. 6. pp. 148-156, 2013.
Y. Wu, Lazic, P., Hautier, G., Persson, K., and Ceder, G., “First principles high throughput screening of oxynitrides for water-splitting photocatalysts”, Energy & Environmental Science, vol. 6. pp. 157-168, 2013.
X. Ma, Hautier, G., Jain, A., Doe, R., and Ceder, G., “Improved Capacity Retention for LiVO2 by Cr Substitution”, Journal of the Electrochemical Society, vol. 160. pp. A279 - A284, 2013.
R. Malik, Abdellahi, A., and Ceder, G., “A Critical Review of the Li Insertion Mechanisms in LiFePO4 Electrodes”, Journal of the Electrochemical Society, vol. 160. pp. A3179 - A3197, 2013.
N. Twu, Li, X., Moore, C., and Ceder, G., “Synthesis and Lithiation Mechanisms of Dirutile and Rutile LiMnF4: Two New Conversion Cathode Materials”, Journal of the Electrochemical Society, vol. 160. pp. A1944 - A1951, 2013.
I. Matts, Chen, H., and Ceder, G., “Electrochemical Properties of Li3Fe0.2Mn0.8CO3PO4 as a Li-Ion Battery Cathode”, Ecs Electrochemistry Letters, vol. 2. pp. A81 - A83, 2013.
P. Vassilaras, Ma, X., Li, X., and Ceder, G., “Electrochemical Properties of Monoclinic NaNiO2”, Journal of the Electrochemical Society, vol. 160. pp. A207 - A211, 2013.

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. pp. 19619-19627, 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. pp. 710-721, 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. 2012.
J. M. Florez et al., “First-principles insights on the magnetism of cubic SrTi1-xCoxO3-delta”, Applied Physics Letters, vol. 100. 2012.
H. Chen et al., “Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally”, Chemistry of Materials, vol. 24. pp. 2009-2016, 2012.
G. Hautier, Ong, S. P., Jain, A., Moore, C. J., and Ceder, G., “Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability”, Physical Review B, vol. 85. 2012.
D. Qian et al., “Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide”, Journal of the American Chemical Society, vol. 134. pp. 6096-6099, 2012.
A. Jain et al., “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.
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.
S. P. Ong, Mo, Y., and Ceder, G., “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, vol. 85. 2012.
Y. Mo, Ong, S. P., and Ceder, G., “First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material”, Chemistry of Materials, vol. 24. pp. 15-17, 2012.
S. Upreti et al., “Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals”, Chemistry of Materials, vol. 24. pp. 166-173, 2012.
D. Gunter et al., Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project. 2012.
S. Kim, Ma, X., Ong, S. P., 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. pp. 15571-15578, 2012.
A. Jain et al., “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. pp. A622 - A633, 2012.

2011

R. Sun and Ceder, G., “Feasibility of band gap engineering of pyrite FeS2”, Physical Review B, vol. 84. 2011.
D. J. Bradwell, Osswald, S., Wei, W., Barriga, S. A., Ceder, G., and Sadoway, D. R., “Recycling ZnTe, CdTe, and Other Compound Semiconductors by Ambipolar Electrolysis”, Journal of the American Chemical Society, vol. 133. pp. 19971-19975, 2011.
Y. Mo, Ong, S. P., and Ceder, G., “First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery”, Physical Review B, vol. 84. 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. pp. 3854-3862, 2011.
S. P. Ong et al., “Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials”, Energy & Environmental Science, vol. 4. pp. 3680-3688, 2011.
G. Hautier et al., “Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations”, Chemistry of Materials, vol. 23. pp. 3495-3508, 2011.
R. Malik, Zhou, F., and Ceder, G., “Kinetics of non-equilibrium lithium incorporation in LiFePO4”, Nature Materials, vol. 10. pp. 587-590, 2011.
R. Sun, K. Y. Chan, M., Kang, S. Y., and Ceder, G., “Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2”, Physical Review B, vol. 84. 2011.
R. Armiento, Kozinsky, B., Fornari, M., and Ceder, G., “Screening for high-performance piezoelectrics using high-throughput density functional theory”, Physical Review B, vol. 84. 2011.
A. Jain et al., “Formation enthalpies by mixing GGA and GGA plus U calculations”, Physical Review B, vol. 84. 2011.
S. P. 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. pp. 2979-2986, 2011.
R. Sun, K. Y. Chan, M., and Ceder, G., “First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance”, Physical Review B, vol. 83. 2011.
Y. Wu, K. Y. Chan, M., and Ceder, G., “Prediction of semiconductor band edge positions in aqueous environments from first principles”, Physical Review B, vol. 83. 2011.
A. Jain et al., “A high-throughput infrastructure for density functional theory calculations”, Computational Materials Science, vol. 50. pp. 2295-2310, 2011.
G. Ceder, Hautier, G., Jain, A., and Ong, S. P., “Recharging lithium battery research with first-principles methods”, Mrs Bulletin, vol. 36. pp. 185-191, 2011.
S. P. 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. 2011.
H. Zhou, Upreti, S., Chernova, N. A., Hautier, G., Ceder, G., and Whittingham, S., “Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries”, Chemistry of Materials, vol. 23. pp. 293-300, 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. pp. 656-663, 2011.
G. Hautier, Jain, A., Chen, H., Moore, C., Ong, S. P., and Ceder, G., “Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations”, Journal of Materials Chemistry, vol. 21. pp. 17147-17153, 2011.
V. L. Chevrier and Ceder, G., “Challenges for Na-ion Negative Electrodes”, Journal of the Electrochemical Society, vol. 158. pp. A1011 - A1014, 2011.
X. Ma, Chen, H., and Ceder, G., “Electrochemical Properties of Monoclinic NaMnO2”, Journal of the Electrochemical Society, vol. 158. pp. A1307 - A1312, 2011.
J. C. Kim, Moore, C. J., Kang, B., Hautier, G., Jain, A., and Ceder, G., “Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material”, Journal of the Electrochemical Society, vol. 158. pp. A309 - A315, 2011.

2010

T. Mueller and Ceder, G., “Ab initio study of the low-temperature phases of lithium imide”, Physical Review B, vol. 82. 2010.
T. Mueller and Ceder, G., “Exact expressions for structure selection in cluster expansions”, Physical Review B, vol. 82. 2010.
M. K. Y. Chan and Ceder, G., “Efficient Band Gap Prediction for Solids”, Physical Review Letters, vol. 105. 2010.
T. Mueller and Ceder, G., “Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles”, Acs Nano, vol. 4. pp. 5647-5656, 2010.
R. Malik, Burch, D., Bazant, M. Z., and Ceder, G., “Particle Size Dependence of the Ionic Diffusivity”, Nano Letters, vol. 10. pp. 4123-4127, 2010.
K. Persson, Hinuma, Y., Meng, Y. S., Van der Ven, A., and Ceder, G., “Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations”, Physical Review B, vol. 82. 2010.
G. Ceder, “Opportunities and challenges for first-principles materials design and applications to Li battery materials”, Mrs Bulletin, vol. 35. pp. 693-701, 2010.
V. L. Chevrier, Ong, S. P., Armiento, R., K. Y. Chan, M., and Ceder, G., “Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds”, Physical Review B, vol. 82. 2010.
Y. J. Lee, Lee, Y., Oh, D., Chen, T., Ceder, G., and Belcher, A. M., “Biologically Activated Noble Metal Alloys at the Nanoscale: For Lithium Ion Battery Anodes”, Nano Letters, vol. 10. pp. 2433-2440, 2010.
G. Hautier, Fischer, C. C., Jain, A., Mueller, T., and Ceder, G., “Finding Nature\textquoterights Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory”, Chemistry of Materials, vol. 22. pp. 3762-3767, 2010.
F. Zhou and Ceder, G., “First-principles determination of charge and orbital interactions in Fe3O4”, Physical Review B, vol. 81. 2010.
A. Jain, Seyed-Reihani, S. -A., Fischer, C. C., Couling, D. J., Ceder, G., and Green, W. H., “Ab initio screening of metal sorbents for elemental mercury capture in syngas streams”, Chemical Engineering Science, vol. 65. pp. 3025-3033, 2010.
M. K. Y. Chan et al., “Cluster expansion and optimization of thermal conductivity in SiGe nanowires”, Physical Review B, vol. 81. 2010.
S. P. Ong and Ceder, G., “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. pp. 3804-3811, 2010.
K. Persson et al., “Lithium Diffusion in Graphitic Carbon”, Journal of Physical Chemistry Letters, vol. 1. pp. 1176-1180, 2010.
S. P. Ong, Jain, A., Hautier, G., Kang, B., and Ceder, G., “Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations”, Electrochemistry Communications, vol. 12. pp. 427-430, 2010.
A. Van der Ven, Yu, H. -C., Ceder, G., and Thornton, K., “Vacancy mediated substitutional diffusion in binary crystalline solids”, Progress in Materials Science, vol. 55. pp. 61-105, 2010.
L. Tang et al., “Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments”, Journal of the American Chemical Society, vol. 132. pp. 596-600, 2010.
B. Kang and Ceder, G., “Electrochemical Performance of LiMnPO4 Synthesized with Off-Stoichiometry”, Journal of the Electrochemical Society, vol. 157. pp. A808 - A811, 2010.
X. Ma, Kang, B., and Ceder, G., “High Rate Micron-Sized Ordered LiNi0.5Mn1.5O4”, Journal of the Electrochemical Society, vol. 157. pp. A925 - A931, 2010.

2009

G. Ceder and Kang, B., “Response to "unsupported claims of ultrafast charging of Li-ion batteries"”, Journal of Power Sources, vol. 194. pp. 1024-1028, 2009.
D. Kramer and Ceder, G., “Tailoring the Morphology of LiCoO2: A First Principles Study”, Chemistry of Materials, vol. 21. pp. 3799-3809, 2009.
T. Mueller and Ceder, G., “Bayesian approach to cluster expansions”, Physical Review B, vol. 80. 2009.
K. Tibbetts, Doe, R., and Ceder, G., “Polygonal model for layered inorganic nanotubes”, Physical Review B, vol. 80. 2009.
R. Malik, Zhou, F., and Ceder, G., “Phase diagram and electrochemical properties of mixed olivines from first-principles calculations”, Physical Review B, vol. 79. 2009.
Y. J. Lee et al., “Fabricating Genetically Engineered High-Power Lithium-Ion Batteries Using Multiple Virus Genes”, Science, vol. 324. pp. 1051-1055, 2009.
B. Kang and Ceder, G., “Battery materials for ultrafast charging and discharging”, Nature, vol. 458. pp. 190-193, 2009.
K. Kang, Morgan, D., and Ceder, G., “First principles study of Li diffusion in I-Li2NiO2 structure”, Physical Review B, vol. 79. 2009.
Y. S. Lee, Bertoni, M., Chan, M. K., Ceder, G., and Buonassisi, T., “EARTH ABUNDANT MATERIALS FOR HIGH EFFICIENCY HETEROJUNCTION THIN FILM SOLAR CELLS”, in 2009 34th Ieee Photovoltaic Specialists Conference, Vols 1-3, 2009, pp. 1247-1249.
R. E. Doe, Persson, K. A., Hautier, G., and Ceder, G., “First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium”, Electrochemical and Solid State Letters, vol. 12. pp. A125 - A128, 2009.

2008

G. K. Singh, Ceder, G., and Bazant, M. Z., “Intercalation dynamics in rechargeable battery materials: General theory and phase-transformation waves in LiFePO4”, Electrochimica Acta, vol. 53. pp. 7599-7613, 2008.
J. X. Zheng, Ceder, G., and Chim, W. K., “First-principles study on the concentrations of native point defects in high-dielectric-constant binary oxide materials”, Physica Status Solidi-Rapid Research Letters, vol. 2. pp. 227-229, 2008.
L. Bi et al., “Structural, magnetic, and optical properties of BiFeO(3) and Bi(2)FeMnO(6) epitaxial thin films: An experimental and first-principles study”, Physical Review B, vol. 78. 2008.
R. E. Doe, Persson, K. A., Meng, S., and Ceder, G., “First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium”, Chemistry of Materials, vol. 20. pp. 5274-5283, 2008.
B. Han, Persson, K., and Ceder, G., “FUEL 73-Ab initio prediction of platinum nanoparticle dissolution in an acid aqueous environment”, Abstracts of Papers of the American Chemical Society, vol. 236. 2008.
Y. Hinuma, Meng, Y. S., and Ceder, G., “Temperature-concentration phase diagram of P2-Na(x)CoO(2) from first-principles calculations”, Physical Review B, vol. 77. 2008.
A. Predith, Ceder, G., Wolverton, C., Persson, K., and Mueller, T., “Ab initio prediction of ordered ground-state structures in ZrO(2)-Y(2)O(3)”, Physical Review B, vol. 77. 2008.
Y. S. Meng, Hinuma, Y., and Ceder, G., “An investigation of the sodium patterning in Na(x)CoO(2) (0.5 <= x <= 1) by density functional theory methods”, Journal of Chemical Physics, vol. 128. 2008.
S. P. Ong, Wang, L., Kang, B., and Ceder, G., “Li-Fe-P-O-2 phase diagram from first principles calculations”, Chemistry of Materials, vol. 20. pp. 1798-1807, 2008.
B. C. Han, Miranda, C. R., and Ceder, G., “Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study”, Physical Review B, vol. 77. 2008.
D. Burch, Singh, G., Ceder, G., and Bazant, M. Z., “Phase-transformation wave dynamics in LiFePO(4)”, in Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior, vol. 139, 2008, pp. 95-100.
L. Wang, Zhou, F., and Ceder, G., “Ab initio study of the surface properties and nanoscale effects of LiMnPO(4)”, Electrochemical and Solid State Letters, vol. 11. pp. A94 - A96, 2008.
V. Sivakumar, Ross, C. A., Yabuuchi, N., Shao-Horn, Y., Persson, K., and Ceder, G., “Electrochemical control of the magnetic moment of CrO(2)”, Journal of the Electrochemical Society, vol. 155. pp. P83 - P88, 2008.
C. Y. Wang, Meng, Y. S., Ceder, G., and Li, Y., “Electrochemical properties of nanostructured Al(1-x)Cu(x) alloys as anode materials for rechargeable lithium-ion batteries”, Journal of the Electrochemical Society, vol. 155. pp. A615 - A622, 2008.
C. Y. Wang, Meng, Y. S., Ceder, G., and Li, Y., “Electrochemical properties of nanostructured Al(1-x)Cu(x) alloys as anode materials for rechargeable lithium-ion batteries (vol 155, pg A615, 2008)”, Journal of the Electrochemical Society, vol. 155. pp. S10 - S10, 2008.

2007

X. Ma, Kang, K., Ceder, G., and Meng, Y. S., “Synthesis and electrochemical properties of layered LiNi2/3Sb1/3O2”, Journal of Power Sources, vol. 173. pp. 550-555, 2007.
K. Tibbetts, Miranda, C. R., Meng, Y. S., and Ceder, G., “An ab initio study of lithium diffusion in titanium disulfide nanotubes”, Chemistry of Materials, vol. 19. pp. 5302-5308, 2007.
J. M. Gallardo-Amores et al., “Computational and experimental investigation of the transformation of V2O5 under pressure”, Chemistry of Materials, vol. 19. pp. 5262-5271, 2007.
L. Wang, Zhou, F., Meng, Y. S., and Ceder, G., “First-principles study of surface properties of LiFePO(4): Surface energy, structure, Wulff shape, and surface redox potential”, Physical Review B, vol. 76. 2007.
B. Han and Ceder, G., “COLL 372-Particle size and surface structural effects on electrocatalytic activity of Pt”, Abstracts of Papers of the American Chemical Society, vol. 234. 2007.
C. R. Miranda and Ceder, G., “Ab initio investigation of ammonia-borane complexes for hydrogen storage”, Journal of Chemical Physics, vol. 126. 2007.
Y. Hinuma, Meng, Y. S., Kang, K., and Ceder, G., “Phase transitions in the LiNi0.5Mn0.5O2 system with temperature”, Chemistry of Materials, vol. 19. pp. 1790-1800, 2007.
G. Ceder, Fischer, C., and Morgan, D., “A practical approach to the prediction of crystal structure by merging data-mining methods with first principles quantum mechanics”, Abstracts of Papers of the American Chemical Society, vol. 233. 2007.
J. X. Zheng, Ceder, G., Maxisch, T., Chim, W. K., and Choi, W. K., “First-principles study of native point defects in hafnia and zirconia”, Physical Review B, vol. 75. 2007.
H. Xia, Tang, S. B., Lu, L., Meng, Y. S., and Ceder, G., “The influence of preparation conditions on electrochemical properties of LiNi0.5Mn1.5O4 thin film electrodes by PLD”, Electrochimica Acta, vol. 52. pp. 2822-2828, 2007.
L. Wang, Maxisch, T., and Ceder, G., “A first-principles approach to studying the thermal stability of oxide cathode materials”, Chemistry of Materials, vol. 19. pp. 543-552, 2007.
G. Grigoryan, Zhou, F., Ceder, G., Morgan, D., and Keating, A. E., “Ultra-fast evaluation of protein energies directly from sequence: Speeding up protein design”, Biophysical Journal. p. 218A - 218A, 2007.
J. Breger, Kang, K., Cabana, J., Ceder, G., and Grey, C. P., “NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5) O-2 synthesized by ion-exchange methods”, Journal of Materials Chemistry, vol. 17. pp. 3167-3174, 2007.
H. Xia, Lu, L., Meng, Y. S., and Ceder, G., “Phase transitions and high-voltage electrochemical behavior of LiCoO2 thin films grown by pulsed laser deposition”, Journal of the Electrochemical Society, vol. 154. pp. A337 - A342, 2007.
H. Xia, Meng, Y. S., Lu, L., and Ceder, G., “Electrochemical properties of nonstoichiometric LiNi0.5Mn1.5O4-delta thin-film electrodes prepared by pulsed laser deposition”, Journal of the Electrochemical Society, vol. 154. pp. A737 - A743, 2007.

2006

G. Ceder, Morgan, D., Fischer, C., Tibbetts, K., and Curtarolo, S., “Data-mining-driven quantum mechanics for the prediction of structure”, Mrs Bulletin, vol. 31. pp. 981-985, 2006.
E. Levi et al., “Phase diagram of Mg insertion into chevrel phases, MgxMo6T8 (T = S, Se). 1. Crystal structure of the sulfides”, Chemistry of Materials, vol. 18. pp. 5492-5503, 2006.
B. C. Han and Ceder, G., “Effect of coadsorption and Ru alloying on the adsorption of CO on Pt”, Physical Review B, vol. 74. 2006.
F. Zhou, Maxisch, T., and Ceder, G., “Configurational electronic entropy and the phase diagram of mixed-valence oxides: The case of LixFePO4”, Physical Review Letters, vol. 97. 2006.
S. -K. Hu, Chou, T. -C., Hwang, B. -J., and Ceder, G., “Effect of Co content on performance of LiAl1/3-xCoxNi1/3Mn1/3O2 compounds for lithium-ion batteries”, Journal of Power Sources, vol. 160. pp. 1287-1293, 2006.
J. Breger et al., “Effect of high voltage on the structure and electrochemistry of LiNi0.5Mn0.5O2: A joint experimental and theoretical study”, Chemistry of Materials, vol. 18. pp. 4768-4781, 2006.
T. Mueller and Ceder, G., “Effective interactions between the N-H bond orientations in lithium imide and a proposed ground-state structure”, Physical Review B, vol. 74. 2006.
H. Xia, Lu, L., and Ceder, G., “Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition”, Journal of Power Sources, vol. 159. pp. 1422-1427, 2006.
J. Breger, Kang, K., Chupas, P. J., Ceder, G., and Grey, C. P., “INOR 993-Structural study of the Lix(NiMn)0.5O2 positive electrode material for Li-ion rechargeable batteries”, Abstracts of Papers of the American Chemical Society, vol. 232. 2006.
K. Kang and Ceder, G., “Factors that affect Li mobility in layered lithium transition metal oxides”, Physical Review B, vol. 74. 2006.
J. Hafner, Wolverton, C., and Ceder, G., “Toward computational materials design: The impact of density functional theory on materials research”, Mrs Bulletin, vol. 31. pp. 659-665, 2006.
K. Persson, Bengtson, A., Ceder, G., and Morgan, D., “Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fe-x)O system”, Geophysical Research Letters, vol. 33. 2006.
C. C. Fischer, Tibbetts, K. J., Morgan, D., and Ceder, G., “Predicting crystal structure by merging data mining with quantum mechanics”, Nature Materials, vol. 5. pp. 641-646, 2006.
A. Steentoft et al., “Fatal poisoning in Nordic drug addicts in 2002”, Forensic Science International, vol. 160. pp. 148-156, 2006.
H. Xia, Lu, L., and Ceder, G., “Substrate effect on the microstructure and electrochemical properties of LiCoO2 thin films grown by PLD”, Journal of Alloys and Compounds, vol. 417. pp. 304-310, 2006.
G. Grigoryan, Zhou, F., Lustig, S. R., Ceder, G., Morgan, D., and Keating, A. E., “Ultra-fast evaluation of protein energies directly from sequence”, Plos Computational Biology, vol. 2. pp. 551-563, 2006.
T. Maxisch and Ceder, G., “Elastic properties of olivine LixFePO4 from first principles”, Physical Review B, vol. 73. 2006.
L. Wang, Maxisch, T., and Ceder, G., “Oxidation energies of transition metal oxides within the GGA+U framework”, Physical Review B, vol. 73. 2006.
J. X. Zheng, Ceder, G., Maxisch, T., Chim, W. K., and Choi, W. K., “Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study”, Physical Review B, vol. 73. 2006.
T. Maxisch, Zhou, F., and Ceder, G., “Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies”, Physical Review B, vol. 73. 2006.
K. Persson, Ceder, G., and Morgan, D., “Spin transitions in the FexMn1-xS2 system”, Physical Review B, vol. 73. 2006.
K. S. Kang, Meng, Y. S., Breger, J., Grey, C. P., and Ceder, G., “Electrodes with high power and high capacity for rechargeable lithium batteries”, Science, vol. 311. pp. 977-980, 2006.
A. Van der Ven, Morgan, D., Meng, Y. S., and Ceder, G., “Phase stability of nickel hydroxides and oxyhydroxides”, Journal of the Electrochemical Society, vol. 153. pp. A210 - A215, 2006.

2005

B. C. Han, Van der Ven, A., Ceder, G., and Hwang, B. J., “Surface segregation and ordering of alloy surfaces in the presence of adsorbates”, Physical Review B, vol. 72. 2005.
Y. S. Meng, Van der Ven, A., K. Y. Chan, M., and Ceder, G., “Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co3+/Co4+ charge ordering”, Physical Review B, vol. 72. 2005.
M. Wagemaker, Van der Ven, A., Morgan, D., Ceder, G., Mulder, F. M., and Kearley, G. J., “Thermodynamics of spinel LixTiO2 from first principles”, Chemical Physics, vol. 317. pp. 130-136, 2005.
F. Zhou, Grigoryan, G., Lustig, S. R., Keating, A. E., Ceder, G., and Morgan, D., “Coarse-graining protein energetics in sequence variables”, Physical Review Letters, vol. 95. 2005.
T. Mueller and Ceder, G., “A density functional theory study of hydrogen adsorption in MOF-5”, Journal of Physical Chemistry B, vol. 109. pp. 17974-17983, 2005.
S. Curtarolo, Morgan, D., and Ceder, G., “Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys”, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, vol. 29. pp. 163-211, 2005.
J. Breger et al., “High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3-Li[Ni1/2Mn1/2]O-2 solid solution”, Journal of Solid State Chemistry, vol. 178. pp. 2575-2585, 2005.
N. Ariel, Ceder, G., Sadoway, D. R., and Fitzgerald, E. A., “Electrochemically controlled transport of lithium through ultrathin SiO2”, Journal of Applied Physics, vol. 98. 2005.
Y. W. Tsai, Hwang, B. J., Ceder, G., Sheu, H. S., Liu, D. G., and Lee, J. F., “In-situ X-ray absorption spectroscopic study on variation of electronic transitions and local structure of LiNi1/3Co1/3Mn1/3O2 cathode material during electrochemical cycling”, Chemistry of Materials, vol. 17. pp. 3191-3199, 2005.
Y. S. Meng et al., “Cation ordering in layered O3 Li[NixLi1/3-2x/3]Mn2/3-x/3]O-2 (0 <= x <= 1/2) compounds”, Chemistry of Materials, vol. 17. pp. 2386-2394, 2005.
M. Cococcioni, Mauri, F., Ceder, G., and Marzari, N., “Electronic-enthalpy functional for finite systems under pressure”, Physical Review Letters, vol. 94. 2005.
A. Van der Ven and Ceder, G., “First principles calculation of the interdiffusion coefficient in binary alloys”, Physical Review Letters, vol. 94. 2005.
A. Van der Ven and Ceder, G., “Vacancies in ordered and disordered binary alloys treated with the cluster expansion”, Physical Review B, vol. 71. 2005.
D. Morgan, Ceder, G., and Curtarolo, S., “High-throughput and data mining with ab initio methods”, Measurement Science & Technology, vol. 16. pp. 296-301, 2005.
M. E. A. Y. de Dompablo and Ceder, G., “A first principles study of hydrogen storage in NaAlH4-related complex hydrides”, Zeitschrift Fur Anorganische Und Allgemeine Chemie, vol. 631. pp. 1982-1984, 2005.

2004

F. Zhou, Cococcioni, M., Marianetti, C. A., Morgan, D., and Ceder, G., “First-principles prediction of redox potentials in transition-metal compounds with LDA + U”, Physical Review B, vol. 70. 2004.
F. Zhou, Cococcioni, M., Kang, K., and Ceder, G., “The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni”, Electrochemistry Communications, vol. 6. pp. 1144-1148, 2004.
B. C. Han, Van der Ven, A., Morgan, D., and Ceder, G., “Electrochemical modeling of intercalation processes with phase field models”, Electrochimica Acta, vol. 49. pp. 4691-4699, 2004.
F. Zhou, Kang, K. S., Maxisch, T., Ceder, G., and Morgan, D., “The electronic structure and band gap of LiFePO4 and LiMnPO4”, Solid State Communications, vol. 132. pp. 181-186, 2004.
A. Van der Ven and Ceder, G., “Ordering in Li-x(Ni0.5Mn0.5)O-2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries”, Electrochemistry Communications, vol. 6. pp. 1045-1050, 2004.
J. Reed and Ceder, G., “Role of electronic structure in the susceptibility of metastable transition-metal oxide structures to transformation”, Chemical Reviews, vol. 104. pp. 4513-4533, 2004.
C. A. Marianetti, Kotliar, G., and Ceder, G., “A first-order Mott transition in LixCoO2”, Nature Materials, vol. 3. pp. 627-631, 2004.
K. Kang, Chen, C. H., Hwang, B. J., and Ceder, G., “Synthesis, electrochemical properties, and phase stability of Li2NiO2 with the Immm structure”, Chemistry of Materials, vol. 16. pp. 2685-2690, 2004.
C. A. Marianetti, Kotliar, G., and Ceder, G., “Role of hybridization in NaxCoO2 and the effect of hydration”, Physical Review Letters, vol. 92. 2004.
F. Zhou, Marianetti, C. A., Cococcioni, M., Morgan, D., and Ceder, G., “Phase separation in LixFePO4 induced by correlation effects”, Physical Review B, vol. 69. 2004.
A. Van der Ven and Ceder, G., “The thermodynamics of decohesion”, Acta Materialia, vol. 52. pp. 1223-1235, 2004.
Y. Wang et al., “Ab initio lattice stability in comparison with CALPHAD lattice stability”, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, vol. 28. pp. 79-90, 2004.
M. E. A. Y. de Dompablo and Ceder, G., “First principles investigations of complex hydrides AMH(4) and A(3)MH(6) (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems”, Journal of Alloys and Compounds, vol. 364. pp. 6-12, 2004.
D. Carlier, Croguennec, L., Ceder, G., Menetrier, M., Shao-Horn, Y., and Delmas, C., “Structural study of the T($\#$)2-LixCoO2 (0.52 < x <= 0.72) phase”, Inorganic Chemistry, vol. 43. pp. 914-922, 2004.
D. Morgan, Ceder, G., and Curtarolo, S., “Data mining approach to ab-initio prediction of crystal structure”, in Combinatorial and Artificial Intelligence Methods in Materials Science Ii, vol. 804, 2004, pp. 343-348.
C. P. Grey, Yoon, W. S., Reed, J., and Ceder, G., “Electrochemical activity of Li in the transition-metal sites of O3Li[Li(1-2x)/3Mn(2-x)/3Nix]O-2”, Electrochemical and Solid State Letters, vol. 7. pp. A290 - A293, 2004.
Y. S. Meng, Ceder, G., Grey, C. P., Yoon, W. S., and Shao-Horn, Y., “Understanding the crystal structure of layered LiNi0.5Mn0.5O2 by electron diffraction and powder diffraction simulation”, Electrochemical and Solid State Letters, vol. 7. pp. A155 - A158, 2004.
D. Morgan, Van der Ven, A., and Ceder, G., “Li conductivity in LixMPO4 (M = Mn, Fe, Co, Ni) olivine materials”, Electrochemical and Solid State Letters, vol. 7. pp. A30 - A32, 2004.
W. S. Yoon et al., “Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3]O-2 - NMR studies and first principles calculations”, Electrochemical and Solid State Letters, vol. 7. pp. A167 - A171, 2004.
Y. S. Meng, Wu, Y. W., Hwang, B. J., Li, Y., and Ceder, G., “Combining ab initio computation with experiments for designing new electrode materials for advanced lithium batteries: LiNi1/3Fe1/6Co1/6Mn1/3O2”, Journal of the Electrochemical Society, vol. 151. pp. A1134 - A1140, 2004.

2003

K. Kang et al., “Synthesis and electrochemical properties of layered Li0.9Ni0.45Ti0.55O2”, Chemistry of Materials, vol. 15. pp. 4503-4507, 2003.
S. Curtarolo, Morgan, D., Persson, K., Rodgers, J., and Ceder, G., “Predicting crystal structures with data mining of quantum calculations”, Physical Review Letters, vol. 91. 2003.
B. J. Hwang, Tsai, Y. W., Carlier, D., and Ceder, G., “A combined computational/experimental study on LiNi1/3Co1/3Mn1/3O2”, Chemistry of Materials, vol. 15. pp. 3676-3682, 2003.
G. Ceder, Curtarolo, S., Morgan, D., and Rodgers, J. R., “First principles calculated databases for the prediction of intermetallic structure.”, Abstracts of Papers of the American Chemical Society, vol. 226. pp. U303 - U303, 2003.
D. Morgan, Rodgers, J., and Ceder, G., “Automatic construction, implementation and assessment of Pettifor maps”, Journal of Physics-Condensed Matter, vol. 15. pp. 4361-4369, 2003.
D. Carlier, Van der Ven, A., Delmas, C., and Ceder, G., “First-principles investigation of phase stability in the O-2-LiCoO2 system”, Chemistry of Materials, vol. 15. pp. 2651-2660, 2003.
D. Balachandran, Morgan, D., Ceder, G., and van de Walle, A., “First-principles study of the structure of stoichiometric and Mn-deficient MnO2”, Journal of Solid State Chemistry, vol. 173. pp. 462-475, 2003.
D. Morgan et al., “Experimental and computational study of the structure and electrochemical properties of monoclinic LixM2(PO4)(3) compounds”, Journal of Power Sources, vol. 119. pp. 755-759, 2003.
M. E. A. Y. de Dompablo and Ceder, G., “First-principles calculations on LixNiO2: phase stability and monoclinic distortion”, Journal of Power Sources, vol. 119. pp. 654-657, 2003.
D. Carlier, Menetrier, M., Grey, C. P., Delmas, C., and Ceder, G., “Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations”, Physical Review B, vol. 67. 2003.
E. J. Wu, Ceder, G., and van de Walle, A., “Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys”, Physical Review B, vol. 67. 2003.
D. Morgan, Wang, B., Ceder, G., and van de Walle, A., “First-principles study of magnetism in spinel MnO2”, Physical Review B, vol. 67. 2003.
G. Ceder, “Prediction of crystal structure and phase stability with first principles methods.”, Abstracts of Papers of the American Chemical Society, vol. 225. pp. U518 - U519, 2003.
A. Van der Ven and Ceder, G., “Impurity-induced van der Waals transition during decohesion”, Physical Review B, vol. 67. 2003.
A. Seidel, Marianetti, C. A., Chou, F. C., Ceder, G., and Lee, P. A., “S=1/2 chains and spin-Peierls transition in TiOCl”, Physical Review B, vol. 67. 2003.
D. Morgan, Balachandran, D., and Ceder, G., “A drastic influence of point defects on phase stability in MnO2”, in Solid-State Chemistry of Inorganic Materials Iv, vol. 755, 2003, pp. 43-48.
D. Carlier, Van der Ven, A., Ceder, G., Croguennec, L., Menetrier, M., and Delmas, C., “Lithium electrochemical deintercalation from O2-LiCoO2: Structural study and first principles calculations”, in Solid State Ionics-2002, vol. 756, 2003, pp. 243-248.

2002

A. van de Walle, Asta, M., and Ceder, G., “The Alloy Theoretic Automated Toolkit: A user guide”, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, vol. 26. pp. 539-553, 2002.
D. Morgan et al., “Experimental and computational study of the structure and electrochemical properties of LixM2(PO4)(3) compounds with the monoclinic and rhombohedral structure”, Chemistry of Materials, vol. 14. pp. 4684-4693, 2002.
H. Smithson, Marianetti, C. A., Morgan, D., Van der Ven, A., Predith, A., and Ceder, G., “First-principles study of the stability and electronic structure of metal hydrides”, Physical Review B, vol. 66. 2002.
M. E. A. Y. de Dompablo, Van der Ven, A., and Ceder, G., “First-principles calculations of lithium ordering and phase stability on LixNiO2”, Physical Review B, vol. 66. 2002.
A. van de Walle and Ceder, G., “Automating first-principles phase diagram calculations”, Journal of Phase Equilibria, vol. 23. pp. 348-359, 2002.
G. Ceder, Doyle, M., Arora, P., and Fuentes, Y., “Computational modeling and simulation for rechargeable batteries”, Mrs Bulletin, vol. 27. pp. 619-623, 2002.
J. Reed and Ceder, G., “Charge, potential, and phase stability of layered Li(Ni0.5Mn0.5)O-2”, Electrochemical and Solid State Letters, vol. 5. pp. A145 - A148, 2002.
S. Curtarolo and Ceder, G., “Dynamics of an inhomogeneously coarse grained multiscale system”, Physical Review Letters, vol. 88. 2002.
D. Balachandran, Morgan, D., and Ceder, G., “First Principles study of H-insertion in MnO2”, Journal of Solid State Chemistry, vol. 166. pp. 91-103, 2002.
A. van de Walle and Ceder, G., “The effect of lattice vibrations on substitutional alloy thermodynamics”, Reviews of Modern Physics, vol. 74. pp. 11-45, 2002.
S. Curtarolo and Ceder, G., “Dynamics and thermodynamics of a system with multiple length scales”, in Modeling and Numerical Simulation of Materials Behavior and Evolution, vol. 731, 2002, pp. 9-14.
R. J. Cava et al., “Future directions in solid state chemistry: report of the NSF-sponsored workshop”, Progress in Solid State Chemistry, vol. 30. pp. 1-101, 2002.
H. J. Smithson, Morgan, D., Van der Ven, A., Marianetti, C., Pedith, A., and Ceder, G., “Understanding the formation energy of transition metal hydrides”, in Materials for Energy Storage, Generation and Transport, vol. 730, 2002, pp. 35-40.

2001

A. Steentoft et al., “Fatal poisoning in drug addicts in the Nordic countries”, Forensic Science International, vol. 123. pp. 63-69, 2001.
A. Van der Ven, Ceder, G., Asta, M., and Tepesch, P. D., “First-principles theory of ionic diffusion with nondilute carriers”, Physical Review B, vol. 64. 2001.
A. Van der Ven and Ceder, G., “Lithium diffusion mechanisms in layered intercalation compounds”, Journal of Power Sources, vol. 97-8. pp. 529-531, 2001.
C. A. Marianetti, Morgan, D., and Ceder, G., “First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions”, Physical Review B, vol. 63. 2001.
J. Reed, Ceder, G., and Van der Ven, A., “Layered-to-spinel phase transition in LixMnO2”, Electrochemical and Solid State Letters, vol. 4. pp. A78 - A81, 2001.
E. J. Wu and Ceder, G., “Computational investigation of dielectric absorption at microwave frequencies in binary oxides”, Journal of Applied Physics, vol. 89. pp. 5630-5636, 2001.
M. E. A. Y. de Dompablo, Marianetti, C., Van der Ven, A., and Ceder, G., “Jahn-Teller mediated ordering in layered LixMO2 compounds”, Physical Review B, vol. 63. 2001.

2000

A. Van der Ven, Marianetti, C., Morgan, D., and Ceder, G., “Phase transformations and volume changes in spinel LixMn2O4”, Solid State Ionics, vol. 135. pp. 21-32, 2000.
T. Takahashi, Wu, E. J., and Ceder, G., “First-principles estimate of the order-disorder transition in Ba(ZnxNb1-x)O-3 microwave dielectrics”, Journal of Materials Research, vol. 15. pp. 2061-2064, 2000.
A. Van der Ven and Ceder, G., “Lithium diffusion in layered LixCoO2”, Electrochemical and Solid State Letters, vol. 3. pp. 301-304, 2000.
A. F. Kohan, Ceder, G., Morgan, D., and Van de Walle, C. G., “First-principles study of native point defects in ZnO”, Physical Review B, vol. 61. pp. 15019-15027, 2000.
D. Morgan, van de Walle, A., Ceder, G., Althoff, J. D., and de Fontaine, D., “Vibrational thermodynamics: coupling of chemical order and size effects”, Modelling and Simulation in Materials Science and Engineering, vol. 8. pp. 295-309, 2000.
G. Ceder, Van der Ven, A., Marianetti, C., and Morgan, D., “First-principles alloy theory in oxides”, Modelling and Simulation in Materials Science and Engineering, vol. 8. pp. 311-321, 2000.
M. Asta, Ceder, G., and Wolverton, C., “Special feature: Papers from the workshop on Thermodynamic and Structural Properties of Alloy Materials, 20-24 June 1999, Oranjestad, Aruba - Preface”, Modelling and Simulation in Materials Science and Engineering, vol. 8. pp. U3 - U3, 2000.
A. van de Walle and Ceder, G., “First-principles computation of the vibrational entropy of ordered and disordered Pd3V”, Physical Review B, vol. 61. pp. 5972-5978, 2000.
T. Takahashi, Wu, E. J., Van der Ven, A., and Ceder, G., “First-principles investigation of B-site ordering in Ba(MgxTa1-x)O-3 microwave dielectrics with the complex perovskite structure”, Japanese Journal of Applied Physics Part 1-Regular Papers Short Notes & Review Papers, vol. 39. pp. 1241-1248, 2000.
G. Ceder, “Materials science needs and is getting quantitative methods”, Physics Today, vol. 53. pp. 75-76, 2000.

1999

S. Buta, Morgan, D., Van der Ven, A., Aydinol, M. K., and Ceder, G., “Phase separation tendencies of aluminum-doped transition-metal oxides (LiAl(1-x)M(x)O(2)) in the alpha-NaFeO(2) crystal structure”, Journal of the Electrochemical Society, vol. 146. pp. 4335-4338, 1999.
G. Ceder and Mishra, S. K., “The stability of orthorhombic and monoclinic-layered LiMnO2”, Electrochemical and Solid State Letters, vol. 2. pp. 550-552, 1999.
Y. I. Jang et al., “Synthesis and characterization of LiAlyCo1-yO2 and LiAlyNi1-yO2”, Journal of Power Sources, vol. 81. pp. 589-593, 1999.
A. van de Walle and Ceder, G., “Correcting overbinding in local-density-approximation calculations”, Physical Review B, vol. 59. pp. 14992-15001, 1999.
S. K. Mishra and Ceder, G., “Structural stability of lithium manganese oxides”, Physical Review B, vol. 59. pp. 6120-6130, 1999.
Y. I. Jang et al., “LiAlyCo1-yO2 (R(3)over-bar-m) intercalation cathode for rechargeable lithium batteries”, Journal of the Electrochemical Society, vol. 146. pp. 862-868, 1999.
A. Van der Ven and Ceder, G., “Electrochemical properties of spinel LixCoO2: A first-principles investigation”, Physical Review B, vol. 59. pp. 742-749, 1999.
G. Ceder and Van der Ven, A., “Phase diagrams of lithium transition metal oxides: investigations from first principles”, Electrochimica Acta, vol. 45. pp. 131-150, 1999.

1998

G. Ceder, “The first-principles calculation of phase stability and thermodynamic properties”, Current Opinion in Solid State & Materials Science, vol. 3. pp. 533-537, 1998.
P. D. Tepesch, Asta, M., and Ceder, G., “Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions”, Modelling and Simulation in Materials Science and Engineering, vol. 6. pp. 787-797, 1998.
G. Ceder, Van der Ven, A., and Aydinol, M. K., “Lithium-intercalation oxides for rechargeable batteries”, Jom-Journal of the Minerals Metals & Materials Society, vol. 50. pp. 35-40, 1998.
A. Van der Ven, Aydinol, M. K., Ceder, G., Kresse, G., and Hafner, J., “First-principles investigation of phase stability in LixCoO2”, Physical Review B, vol. 58. pp. 2975-2987, 1998.
A. van de Walle, Ceder, G., and Waghmare, U. V., “First-principles computation of the vibrational entropy of ordered and disordered Ni3Al”, Physical Review Letters, vol. 80. pp. 4911-4914, 1998.
A. Van der Ven, Aydinol, M. K., and Ceder, G., “First-principles evidence for stage ordering in Li(x)CoO(2)”, Journal of the Electrochemical Society, vol. 145. pp. 2149-2155, 1998.
G. Ceder and Aydinol, M. K., “The electrochemical stability of lithium-metal oxides against metal reduction”, Solid State Ionics, vol. 109. pp. 151-157, 1998.
G. Ceder, “Computational materials science - Predicting properties from scratch”, Science, vol. 280. pp. 1099-1100, 1998.
G. Ceder, Chiang, Y. M., Sadoway, D. R., Aydinol, M. K., Jang, Y. I., and Huang, B., “Identification of cathode materials for lithium batteries guided by first-principles calculations”, Nature, vol. 392. pp. 694-696, 1998.
E. J. Wu, Tepesch, P. D., and Ceder, G., “Size and charge effects on the structural stability of LiMO2 (M = transition metal) compounds”, Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties, vol. 77. pp. 1039-1047, 1998.
G. Ceder, Kohan, A. F., Aydinol, M. K., Tepesch, P. D., and Van der Ven, A., “Thermodynamics of oxides with substitutional disorder: A microscopic model and evaluation of important energy contributions”, Journal of the American Ceramic Society, vol. 81. pp. 517-525, 1998.
A. F. Kohan and Ceder, G., “Charge transfer in multicomponent oxides”, Physical Review B, vol. 57. pp. 3838-3843, 1998.
A. F. Kohan, Tepesch, P. D., Ceder, G., and Wolverton, C., “Computation of alloy phase diagrams at low temperatures”, Computational Materials Science, vol. 9. pp. 389-396, 1998.
B. P. Burton, McCormack, R. P., Ceder, G., Selinger, R. L. B., Kresse, G., and Hafner, J., “Modeling cation ordering in A(B \textquoteright B-1/3 \textquoteright\textquoteright(2/3))O-3 perovskites”, in First-Principles Calculations for Ferroelectrics, 1998, pp. 20-31.
A. Van der Ven, Aydinol, M. K., and Ceder, G., “Ab initio calculation of the LixCoO2 phase diagram”, in Materials for Electrochemical Energy Storage and Conversion Ii-Batteries, Capacitors and Fuel Cells, vol. 496, 1998, pp. 121-126.
M. K. Aydinol, Van der Ven, A., and Ceder, G., “Application of ab initio methods to secondary lithium batteries”, in Materials for Electrochemical Energy Storage and Conversion Ii-Batteries, Capacitors and Fuel Cells, vol. 496, 1998, pp. 65-75.

1997

M. K. Aydinol and Ceder, G., “First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries”, Journal of the Electrochemical Society, vol. 144. pp. 3832-3835, 1997.
M. K. Aydinol, Kohan, A. F., and Ceder, G., “Ab initio calculation of the intercalation voltage of lithium transition metal oxide electrodes for rechargeable batteries”, Journal of Power Sources, vol. 68. pp. 664-668, 1997.
M. K. Aydinol, Kohan, A. F., Ceder, G., Cho, K., and Joannopoulos, J. D., “Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides”, Physical Review B, vol. 56. pp. 1354-1365, 1997.
G. Ceder, Aydinol, M. K., and Kohan, A. F., “Application of first-principles calculations to the design of rechargeable Li-batteries”, Computational Materials Science, vol. 8. pp. 161-169, 1997.
A. F. Kohan and Ceder, G., “Calculation of total energies in multicomponent oxides”, Computational Materials Science, vol. 8. pp. 142-152, 1997.
J. R. Lee, Chiang, Y. M., and Ceder, G., “Pressure-thermodynamic study of grain boundaries: Bi segregation in ZnO”, Acta Materialia, vol. 45. pp. 1247-1257, 1997.
M. K. Aydinol, Ceder, G., and Kohan, A. F., “Effect of chemistry and structure on voltage of Li intercalation oxides”, in Solid-State Chemistry of Inorganic Materials, vol. 453, 1997, pp. 233-238.
G. Ceder, Tepesch, P. D., Kohan, A. F., and Van der Ven, A., “A model to predict ionic disorder and phase diagrams: Application to CaO-MgO, Gd2O3-ZrO2, and to sodium beta \textquoteright\textquoteright-alumina”, Journal of Electroceramics, vol. 1. pp. 15-26, 1997.

1996

P. D. Tepesch et al., “A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system”, Journal of the American Ceramic Society, vol. 79. pp. 2033-2040, 1996.
A. F. Kohan and Ceder, G., “Tight-binding calculation of formation energies in multicomponent oxides: Application to the MgO-CaO phase diagram”, Physical Review B, vol. 54. pp. 805-811, 1996.
S. Balasubramanian, Ceder, G., and Kolenbrander, K. D., “Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon”, Journal of Applied Physics, vol. 79. pp. 4132-4136, 1996.
G. D. Garbulsky and Ceder, G., “Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends”, Physical Review B, vol. 53. pp. 8993-9001, 1996.
G. D. Garbulsky and Ceder, G., “Configuration dependence of the vibrational free energy in substitutional alloys and its effects on phase stability”, in Materials Theory, Simulations, and Parallel Algorithms, vol. 408, 1996, pp. 309-314.
G. Ceder, Tepesch, P. D., Garbulsky, G. D., and Kohan, A. F., Lattice models and cluster expansions for the prediction of oxide phase diagrams and defect arrangements. 1996.
S. Balasubramanian, Ceder, G., and Kolenbrander, K. D., “Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon host”, in Surface/Interface and Stress Effects in Electronic Materials Nanostructures, vol. 405, 1996, pp. 133-138.

1990

G. Ceder et al., “Phase-Diagram and Low-Temperature Behavior of Oxygen Ordering in Yba2cu3oz Using Abinitio Interactions”, Physical Review B, vol. 41. pp. 8698-8701, 1990.