Publications

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2015
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.
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.
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.
Jain, Anubhav, Shyue Ping Ong, Wei Chen, Bharat Medasan, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A Persson. "FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037 - 5059.
Frischmann, Peter D, Laura CH Gerber, Sean E Doris, Erica Y Tsai, Frank Y Fan, Xiaohui Qu, Anubhav Jain, Kristin A Persson, Yet-Ming Chiang, and Brett A Helms. "Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries." Chemistry of Materials 27.19 (2015) 6765 - 6770.