Applied Energy Materials Group

Bassman, Lindsay, Pankaj Rajak, Rajiv K Kalia, Nakano Aiichiro, Sha Fei, Jifeng Sun, David J Singh, Muratahan Aykol, Patrick Huck, Kristin A Persson, and Priya Vashishta. "Active learning for accelerated design of layered materials." npj Computational Materials 4.1 (2018).

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Cheng, Lei, Miao Liu, Apurva Mehta, Huolin L Xin, Feng Lin, Kristin A Persson, Guoying Chen, Ethan J Crumlin, and Marca M Doeff. "Garnet Electrolyte Surface Degradation and Recovery." ACS Applied Energy Materials 1.12 (2018) 7244–7252.

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Shin, Yongwoo, Wang Hay Kan, Muratahan Aykol, Joseph K Papp, Bryan D McCloskey, Guoying Chen, and Kristin A Persson. "Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection." Nature Communications 9.1 (2018).

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Zhou, Lan, Aniketa Shinde, Joseph H Montoya, Arunima K Singh, Sheraz Gul, Junko Yano, Yifan Ye, Ethan J Crumlin, Matthias H Richter, Jason K Coope, Helge S Stein, Joel A Haber, Kristin A Persson, and John M Gregoire. "Rutile Alloys in the Mn–Sb–O System Stabilize Mn ³⁺ To Enable Oxygen Evolution in Strong Acid." ACS Catalysis 8.12 (2018) 10938–10948.

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Diederichsen, Kyle M, Kara D Fong, Rickey C Terrell, Kristin A Persson, and Bryan D McCloskey. "Investigation of Solvent Type and Salt Addition in High Transference Number Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries." Macromolecules 51.21 (2018) 8761–8771.

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Woods-Robinson, Rachel, Danny Broberg, Alireza Faghaninia, Anubhav Jain, Shyam S Dwaraknath, and Kristin A Persson. "Assessing High-Throughput Descriptors for Prediction of Transparent Conductors." Chemistry of Materials 30.22 (2018) 8375–8389.

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Xu, Yun, Caleb Stetson, Kevin Wood, Eric Sivonxay, Chunsheng Jiang, Glenn Teeter, Svitlana Pylypenko, Sang-Don Han, Kristin A Persson, Anthony Burrell, and Andriy Zakutayev. "Mechanical Properties and Chemical Reactivity of Li _x SiO _y Thin Films." ACS Applied Materials & Interfaces 10.44 (2018) 38558–38564.

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Ye, Weike, Chi Chen, Shyam S Dwaraknath, Anubhav Jain, Shyue Ping Ong, and Kristin A Persson. "Harnessing the Materials Project for machine-learning and accelerated discoveryAbstract." MRS Bulletin 43.9 (2018) 664–669.

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Hahn, Nathan T, Trevor J Seguin, Ka-Cheong Lau, Chen Liao, Brian J Ingram, Kristin A Persson, and Kevin R Zavadil. "Enhanced Stability of the Carba- closo -dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design." Journal of the American Chemical Society 140.35 (2018) 11076–11084.

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Mathew, Kiran, Chen Zheng, Donald Winston, Chi Chen, Alan Dozier, John J Rehr, Shyue Ping Ong, and Kristin A Persson. "High-throughput computational X-ray absorption spectroscopy." Scientific Data 5 (2018) 180151.

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Latimer, Katherine, Shyam S Dwaraknath, Kiran Mathew, Donald Winston, and Kristin A Persson. "Evaluation of thermodynamic equations of state across chemistry and structure in the materials project." npj Computational Materials 4.1 (2018).

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Hutchison, Danielle C, Rebecca D Stern, Morgan R Olsen, Lev N Zakharov, Kristin A Persson, and May Nyman. "Alkyltin clusters: the less symmetric Keggin isomers." Dalton Transactions 47.29 (2018) 9804–9813.

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Winter, I S, J Montoya, Kristin A Persson, and D C Chrzan. "Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal." Physical Review Materials 2.7 (2018).

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Chen, Xiang, Tingzheng Hou, Kristin A Persson, and Qiang Zhang. "Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives." Materials Today 22 (2018) 142–158.

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Petretto, Guido, Shyam S Dwaraknath, Henrique P.C Miranda, Donald Winston, Matteo Giantomassi, Michiel J van Setten, Xavier Gonze, Kristin A Persson, Geoffroy Hautier, and Gian-Marco Rignanese. "High-throughput density-functional perturbation theory phonons for inorganic materials." Scientific Data 5 (2018) 180065.

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Ward, Logan, Alexander Dunn, Alireza Faghaninia, Nils E. R Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark D Asta, Kristin A Persson, G Jeffrey Snyder, Ian Foster, and Anubhav Jain. "Matminer: An open source toolkit for materials data mining." Computational Materials Science 152 (2018) 60–69.

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Tabor, Daniel P, Loïc M Roch, Semion K Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H Montoya, Shyam S Dwaraknath, Muratahan Aykol, Carlos Ortiz, Hermann Tribukait, Carlos Amador-Bedolla, Christoph J Brabec, Benji Maruyama, Kristin A Persson, and Alán Aspuru-Guzik. "Accelerating the discovery of materials for clean energy in the era of smart automation." Nature Reviews Materials 3.5 (2018) 5–20.

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Garten, Lauren M, Shyam S Dwaraknath, Julian Walker, John S Mangum, Paul F Ndione, Yoonsang Park, Daniel A Beaton, Venkatraman Gopalan, Brian P Gorman, Laura T Schelhas, Michael F Toney, SusanTrolier ‐McKinstry, Kristin A Persson, and David S Ginley. "Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph." Advanced Materials 30.25 (2018) 1800559.

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Rajput, Nav Nidhi, Trevor J Seguin, Brandon M Wood, Xiaohui Qu, and Kristin A Persson. "Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review." Topics in Current Chemistry 376.3 (2018).

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Aykol, Muratahan, Shyam S Dwaraknath, Wenhao Sun, and Kristin A Persson. "Thermodynamic limit for synthesis of metastable inorganic materials." Science Advances 4.4 (2018) eaaq0148.

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