Applied Energy Materials Group

Rajput, Nav Nidhi, Xiaohui Qu, Niya Sa, Anthony K Burrell, and Kristin A Persson. "The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics." Journal of the American Chemical Society 137 (2015) 3411–3420.

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Shao, Yuyan, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R Zavadil, Jie Xiao, Chongmin Wang, Wesley A Henderson, Ji-Guang Zhang, Yong Wang, Karl T Mueller, Kristin A Persson, and Jun Liu. "Nanocomposite polymer electrolyte for rechargeable magnesium batteries." Nano Energy 12 (2015) 750–759.

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Sivakumar, V, Caroline A Ross, N Yabuuchi, Yang Shao-Horn, Kristin A Persson, and Gerbrand Ceder. "Electrochemical Control of the Magnetic Moment of CrO₂." Journal of The Electrochemical Society 155 (2008) P83-P88.

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Bi, Lei, Alexander R Taussig, Hyun-Suk Kim, Lei Wang, Gerald F Dionne, D Bono, Kristin A Persson, Gerbrand Ceder, and Caroline A Ross. "Structural, magnetic, and optical properties of BiFeO₃ and Bi₂FeMnO₆ epitaxial thin films: An experimental and first-principles study." Physical Review B 78 (2008) 104106.

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Cheng, Lei, Wei Chen, Martin Kunz, Kristin A Persson, Nobumichi Tamura, Guoying Chen, and Marca M Doeff. "Effect of surface microstructure on electrochemical performance of garnet solid electrolytes." ACS Appl Mater Interfaces 7 (2015) 2073–81.

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Curtarolo, Stefano, Dane Morgan, Kristin A Persson, John Rodgers, and Gerbrand Ceder. "Predicting Crystal Structures with Data Mining of Quantum Calculations." Physical Review Letters 91 (2003).

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Ding, Hong, Bharat Medasani, Wei Chen, Kristin A Persson, Maciej Haranczyk, and Mark D Asta. "PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds." Computer Physics Communications 193 (2015) 118–123.

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Doe, Robert E, Kristin A Persson, Ying Shirley Meng, and Gerbrand Ceder. "First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium." Chemistry of Materials 20.16 (2008) 5274–5283.

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Ekman, Mathias, Kristin A Persson, and Goran Grimvall. "Lattice dynamics and thermodynamic properties of the B-Sn phase in Si." Physical Review B 62 (2000) 14784–14789.

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Ekman, Mathias, Kristin A Persson, and Goran Grimvall. "Phase diagram and lattice instability in tungsten-rhenium alloys." Journal of Nuclear Materials 278 (2000) 273–276.

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Zheng, Ziyan, Zhihui Wang, Xiangyun Song, Shidi Xun, Vincent S Battaglia, and Gao Liu. "Biomimetic Nanostructuring of Copper Thin Films Enhances Adhesion to the Negative Electrode Laminate in Lithium-Ion Batteries." ChemSusChem 7 (2014) 2853–2858.

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Gallardo-Amores, Jose M, Neven Biskup, Ulises Amador, Kristin A Persson, Gerbrand Ceder, and M Elena Arroyo y de Dompablo. "Computational and Experimental Investigation of the Transformation of V₂O₅ Under Pressure." Chemistry of Materials 19 (2007) 5262–5271.

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Cheng, Lei, Rajeev S Assary, Xiaohui Qu, Anubhav Jain, Shyue P Ong, Nav Nidhi Rajput, Kristin A Persson, and Larry A Curtiss. "Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening." The Journal of Physical Chemistry Letters 6 (2015) 283–291.

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Persson, Kristin A, Amelia Bengtson, Gerbrand Ceder, and Dane Morgan. "Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg_1-x,Fe_x)O system." Geophysical Research Letters 33 (2006).

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Persson, Kristin A, Gerbrand Ceder, and Dane Morgan. "Spin transitions in the Fe_xMn_1-xS₂ system." Physical Review B 73 (2006).

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Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Shyue P Ong, Christopher C Fischer, Tim Mueller, Kristin A Persson, and Gerbrand Ceder. "A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.

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Liu, Miao, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A Persson. "Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations." Energy & Environmental Science 8 (2015) 964–974.

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Ong, Shyue P, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A Persson. "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 97 (2015) 209–215.

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Qu, Xiaohui, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue P Ong, Miriam Brafman, Edward Maginn, Larry A Curtiss, and Kristin A Persson. "The Electrolyte Genome project: A big data approach in battery materials discovery." Computational Materials Science 103 (2015) 56–67.

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