Xiaohui Qu

Publications

Viewing 15 of 15 publications

2015

Frischmann, Peter D, Laura C. H 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.

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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.

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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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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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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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2018

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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2017

Newhouse, Paul F, Sebastian E Reyes-Lillo, Guo Li, Lan Zhou, Aniketa Shinde, Dan Guevarra, Santosh K Suram, Edwin Soedarmadji, Matthias H Richter, Xiaohui Qu, Kristin A Persson, Jeffrey B Neaton, and John M Gregoire. "Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode." Chemistry of Materials 29.23 (2017) 10027–10036.

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Qu, Xiaohui, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A Persson. "Computational Design of New Magnesium Electrolytes with Improved Properties." The Journal of Physical Chemistry C 121.30 (2017) 16126–16136.

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Wills, Lindsay A, Xiaohui Qu, I-Ya Chang, Thomas J. L Mustard, Douglas A Keszler, Kristin A Persson, and Paul Ha-Yeon Cheong. "Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments." Nature Communications 8.1 (2017).

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Ward, Ashleigh L, Sean E Doris, Longjun Li, Mark A Hughes, Xiaohui Qu, Kristin A Persson, and Brett A Helms. "Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries." ACS Central Science 3.5 (2017) 399–406.

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2016

Liu, Miao, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A Persson. "Evaluation of sulfur spinel compounds for multivalent battery cathode applications." Energy & Environmental Science 9.10 (2016) 3201–3209.

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Qu, Xiaohui, and Kristin A Persson. "Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential." Journal of Chemical Theory and Computation 12.9 (2016) 4501–4508.

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Han, Sang-Don, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S Ferrandon, Chen Liao, Kristin A Persson, and Anthony K Burrell. "Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes." ACS Applied Materials & Interfaces 8.5 (2016) 3021–3031.

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Gerber, Laura C. H, Peter D Frischmann, Frank Y Fan, Sean E Doris, Xiaohui Qu, Angelique M Scheuermann, Kristin A Persson, Yet-Ming Chiang, and Brett A Helms. "Three-Dimensional Growth of Li ₂ S in Lithium–Sulfur Batteries Promoted by a Redox Mediator." Nano Letters 16.1 (2016) 549–554.

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2014

Lapidus, Saul H, Nav Nidhi Rajput, Xiaohui Qu, Karena W Chapman, Kristin A Persson, and Peter J Chupas. "Solvation structure and energetics of electrolytes for multivalent energy storage." Physical Chemistry Chemical Physics (2014).

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