Publications

X Author: Xiaohui Qu

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). DOI(link is external)

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. DOI(link is external)
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. DOI(link is external)
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). DOI(link is external)
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. DOI(link is external)

2016

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. DOI(link is external)
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. DOI(link is external)
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. DOI(link is external)
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. DOI(link is external)

2015

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. DOI(link is external)
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. DOI(link is external)
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. DOI(link is external)
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. DOI(link is external)
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. DOI(link is external)

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). DOI(link is external)