Applied Energy Materials Group

Karim, Altaf, Sonia Fosse, and Kristin A Persson. "Surface structure and equilibrium particle shape of the LiMn₂O₄ spinel from first-principles calculations." Physical Review B 87.7 (2013).

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Hautier, Geoffroy, Anubhav Jain, and Tim Mueller. "Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals." Chemistry of Materials 25.10 (2013) 2064–2074.

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Hautier, Geoffroy, Anubhav Jain, and Shyue P Ong. "From the computer to the laboratory: materials discovery and design using first-principles calculations." Journal of Materials Science 47.21 (2012) 7317–7340.

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Hautier, Geoffroy, Anubhav Jain, Shyue P Ong, Byoungwoo Kang, Charles J Moore, Robert E Doe, and Gerbrand Ceder. "Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations." Chemistry of Materials 23.15 (2011) 3495–3508.

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Hautier, Geoffroy, Shyue P Ong, Anubhav Jain, Charles J Moore, and Gerbrand Ceder. "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.

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Huang, Jijun, Gao Liu, Chengyu Song, Eduardo Saiz, and Antoni P Tomsia. "Role of Molecular Chemistry of Degradable pHEMA Hydrogels in Three-Dimensional Biomimetic Mineralization." Chemistry of Materials 24.7 (2012) 1331–1337.

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Huang, Jijun, Elena Ten, Gao Liu, Matthew Finzen, Wenli Yu, Janice S Lee, Eduardo Saiz, and Antoni P Tomsia. "Biocomposites of pHEMA with HA/β-TCP (60/40) for bone tissue engineering: Swelling, hydrolytic degradation, and in vitro behavior." Polymer 54.3 (2013) 1197–1207.

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Huang, Jijun, Dacheng Zhao, Smit J Dangaria, Xianghong Luan, Thomas G.H Diekwisch, Guoqing Jiang, Eduardo Saiz, Gao Liu, and Antoni P Tomsia. "Combinatorial design of hydrolytically degradable, bone-like biocomposites based on PHEMA and hydroxyapatite." Polymer 54.2 (2013) 909–919.

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Jain, Anubhav, Ivano E Castelli, Geoffroy Hautier, David H Bailey, and Karsten W Jacobsen. "Performance of genetic algorithms in search for water splitting perovskites." Journal of Materials Science 48.19 (2013) 6519–6534.

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Grimvall, Göran, Blanka Magyari-Köpe, Vidvuds Ozoliņš, and Kristin A Persson. "Lattice instabilities in metallic elements." Reviews of Modern Physics 84.2 (2012).

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Gunter, Dan, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin A Persson, Lavanya Ramakrishnan, Shyue P Ong, and Gerbrand Ceder. "Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project." High Performance Computing, Networking, Storage and Analysis (SCC) 2012. IEEE, 2012. 1244–1251.

Han, Kee Sung, Nav Nidhi Rajput, Xiaoliang Wei, Wei Wang, Jian Z Hu, Kristin A Persson, and Karl T Mueller. "Diffusional motion of redox centers in carbonate electrolytes." The Journal of Chemical Physics 141.10 (2014).

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Hautier, Geoffroy, Christopher C Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder. "Data Mined Ionic Substitutions for the Discovery of New Compounds." Inorganic Chemistry 50 (2011) 656–663.

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Hautier, Geoffroy, Christopher C Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder. "Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory." Chemistry of Materials 22 (2010) 3762–3767.

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Hautier, Geoffroy, Anubhav Jain, Hailong Chen, Charles J Moore, Shyue P Ong, and Gerbrand Ceder. "Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations." Journal of Materials Chemistry 21 (2011) 17147–17153.

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Dai, Kehua, Jing Mao, Zitao Li, Yuchun Zhai, Zhihui Wang, Xiangyun Song, Vincent S Battaglia, and Gao Liu. "Microsized single-crystal spinel LAMO for high-power lithium ion batteries synthesized via polyvinylpyrrolidone combustion method." Journal of Power Sources 248 (2014) 22–27.

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Dai, Kehua, Hui Zhao, Zhihui Wang, Xiangyun Song, Vincent S Battaglia, and Gao Liu. "Toward high specific capacity and high cycling stability of pure tin nanoparticles with conductive polymer binder for sodium ion batteries." Journal of Power Sources 263 (2014) 276–279.

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Chen, Guoying, Guorong V Zhuang, Thomas J Richardson, Gao Liu, and Philip N Ross. "Anodic polymerization of vinyl ethylene carbonate in Li-ion battery electrolyte." Electrochemical and Solid-State Letters 8.7 (2005) A344-A347.

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Chen, Hailong, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Byoungwoo Kang, Robert E Doe, Lijun Wu, Yime Zhu, Yuanzhi Tang, and Gerbrand Ceder. "Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally." Chemistry of Materials 24 (2012) 2009–2016.

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Cheng, Lei, Ethan J Crumlin, Chen Wei, Ruimin Qiao, Hou Huaming, Simon F Lux, Vassilia Zorba, Richard E Russo, Robert Kostecki, Zhi Liu, Kristin A Persson, Wanli Yang, Jordi Cabana, Thomas J Richardson, Guoying Chen, and Marca M Doeff. "The origin of high electrolyte–electrode interfacial resistances in lithium cells containing garnet type solid electrolytes." Physical Chemistry Chemical Physics 16.34 (2014) 18294–18300.

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