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Materials Screening & Discovery

Identification and design principles of low hole effective mass p-type transparent conducting oxides G. Hautier, A. Miglio, G. Ceder, G.-M. Rignanese, X. Gonze; Nature Communications, 2013.


Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally H. Chen, G. Hautier, A. Jain, C.J. Moore, B. Kang, R. Doe, L. Wu, Y. Zhu, Y. Tang, G. Ceder; Chemistry of Materials, 2012.


A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries A. Jain, G. Hautier, C.J. Moore, B. Kang, J. Lee, H. Chen, N. Twu, G. Ceder; Journal of the Electrochemical Society, 2012.


Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations. G. Hautier, A. Jain, H. Chen, C. J. Moore, S. P. Ong, and G. Ceder; Journal of Materials Chemistry, 2011.


Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials. S. P. Ong, V. L. Chevrier, G. Hautier, A. Jain, C. Moore, S. Kim, X. Ma, and G. Ceder, Energy and Environmental Science, 2011.


Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab initio Calculations G. Hautier, A. Jain, S. P. Ong, B. Kang, C. Moore, R. Doe, and G. Ceder, Chemistry of Materials, 2011.


Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material J. Kim, C.J. Moore, B. Kang, G. Hautier, A. Jain, G. Ceder , Journal of the Electrochemical Society, 2011.


Ab initio screening of metal sorbents for elemental mercury capture in syngas streams A. Jain, S. Seyed-Reihani, C.C. Fischer, D.J. Couling, G. Ceder, and W.H. Green , Chemical Engineering Science, 2010, 65(10), 3025-3033.

Materials Project Methodology

The Materials Project: A materials genome approach to accelerating materials innovation A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K.A. Persson, Applied Physics Letters Materials, 2013 (*=equal contributions)


Formation enthalpies by mixing GGA and GGA + U calculations A. Jain, G. Hautier, S. P. Ong, C. J. Moore, C. C. Fischer, K. A. Persson, G. Ceder; Physical Review B 2011, 84, 045115.


A high-throughput infrastructure for density functional theory calculations A. Jain, G. Hautier, C.J. Moore, S.P. Ong, C.C. Fischer, T. Mueller, K.A. Persson, and G. Ceder, Computational Materials Science, 2011

Structure Prediction Algorithms

  • Data Mined Ionic Substitutions for the Discovery of New Compounds, G. Hautier, C.C. Fischer, V. Erlacher, A. Jain, and G. Ceder, Inorganic Chemistry, 2010
  • Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory, G. Hautier, C.C. Fischer, A. Jain, T. Mueller, and G. Ceder, Chemistry of Materials, 2010, 22(12), 3762-3767.

Phase Stability Analysis

  • The Li-Fe-P-O2 Phase Diagram from First Principles CalculationsS. P. Ong, L. Wang, B.W. Kang and G. Ceder, Chemistry of Materials, 2008, 20(5), 1798-1807.

Research using the Materials Project

  • Efficient Band Gap Prediction for Solids, M. Chan and G. Ceder, Physical Review Letters, 2010, 105(19), 196403
  • Opportunities and challenges for first-principles materials design and applications to Li battery materials, G. Ceder, MRS Bulletin, 2010, 35, 693-702.
  • Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, S.P. Ong, A. Jain, G. Hautier, B. Kang, and G. Ceder, Electrochemistry Communications, 2010, 12(3), 427-430.

User Papers

  • Predicting a new photocatalyst and its electronic properties by density functional theory. P. Sarker, D. Prasher, N. Gaillard, M. Huda, Journal of Applied Physics, 2013, 114, 13350
  • Computational screening of perovskite metal oxides for optimal solar light capture. I.E. Castelli, T. Olsen, S. Datta, D.D. Landis, S. Dahl, K.S. Thygesen

and K.W. Jacobsen, Energy & Environmental Science, 2012, 5, 5814-5819

  • Alloy Negative Electrodes for High Energy Density Metal-Ion CellsT.T. Tran, M.N. Obrovac, Journal of The Electrochemical Society, 2011, 158(12) A1411-A1416
  • Density functional calculations of the enthalpies of formation of rare-earth orthophosphatesJ.R. Rustad, American Mineralogist, 2012, 97 791-799