Publications

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2017

Zheng, Huiyuan, Qunting Qu, Guobin Zhu, Gao Liu, Vincent S. Battaglia, and Honghe Zheng."Quantitative Characterization of the Surface Evolution for LiNi0.5Co0.2Mn0.3O2/Graphite Cell during Long-Term Cycling."ACS Applied Materials & Interfaces 9.14 (2017) 12445 - 12452. DOI
Zimmermann, Nils E. R., Matthew K. Horton, Anubhav Jain, and Maciej Haranczyk."Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization."Frontiers in Materials 4 (2017). DOI
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
Pöhls, Jan-Hendrik, Alireza Faghaninia, Guido Petretto, Umut Aydemir, Francesco Ricci, Guodong Li, Max Wood, Saneyuki Ohno, Geoffroy Hautier, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Mary Anne White."Metal phosphides as potential thermoelectric materials."Journal of Materials Chemistry C 5.47 (2017) 12441 - 12456. DOI
Han, Kee Sung, Junzheng Chen, Ruiguo Cao, Nav Nidhi Rajput, Vijayakumar Murugesan, Lili Shi, Huilin Pan, Ji-Guang Zhang, Jun Liu, Kristin A. Persson, and Karl T. Mueller."Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries."Chemistry of Materials 29.21 (2017) 9023 - 9029. DOI
Singh, Arunima K., Lan Zhou, Aniketa Shinde, Santosh K. Suram, Joseph H. Montoya, Donald Winston, John M. Gregoire, and Kristin A. Persson."Electrochemical Stability of Metastable Materials."Chemistry of Materials 29.23 (2017) 10159 - 10167. DOI
Pan, Huilin, Junzheng Chen, Ruiguo Cao, Vijay Murugesan, Nav Nidhi Rajput, Kee Sung Han, Kristin A. Persson, Luis Estevez, Mark H. Engelhard, Ji-Guang Zhang, Karl T. Mueller, Yi Cui, Yuyan Shao, and Jun Liu."Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth."Nature Energy 2.10 (2017) 813 - 820. DOI
Wang, Rui, Shichang Cai, Yizhi Yan, William M. Yourey, Wei Tong, and Haolin Tang."A novel high-performance electrode architecture for supercapacitors: Fe 2O 3 nanocube and carbon nanotube functionalized carbon."Journal of Materials Chemistry A 5.43 (2017) 22648 - 22653. DOI
Shinde, Aniketa, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire."Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments."ACS Energy Letters 2.10 (2017) 2307 - 2312. DOI
Ling, , Min, Wenjun Yan, ayako Kawase, Hui Zhao, Yanbao Fu, Vincent S. Battaglia, and Gao Liu."Electrostatic Polysulfides Confinement to Inhibit Redox Shuttle Process in the Lithium Sulfur Batteries."ACS Applied Materials & Interfaces 9.37 (2017) 31741 - 31745. DOI
Tong, Wei, and Glenn G. Amatucci."Silver copper fluoride: A novel perovskite cathode for lithium batteries."Journal of Power Sources 362 (2017) 86 - 91. DOI
Wang, , Yan, Yonghong Deng, Qunting Qu, Xueying Zheng, Jingyu Zhang, Gao Liu, Vincent S. Battaglia, and Honghe Zheng."Ultrahigh-Capacity Organic Anode with High-Rate Capability and Long Cycle Life for Lithium-Ion Batteries."ACS Energy Letters 2.9 (2017) 2140 - 2148. DOI
Mathew, Kiran, Joseph H. Montoya, Alireza Faghaninia, Shyam S. Dwaraknath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey B. Neaton, Shyue Ping Ong, Kristin A. Persson, and Anubhav Jain."Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows."Computational Materials Science 139 (2017) 140 - 152. DOI
Dagdelen, John, Joseph Montoya, Maarten de Jong, and Kristin A. Persson."Computational prediction of new auxetic materials."Nature Communications 8.1 (2017). DOI
Ricci, Francesco, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier."An ab initio electronic transport database for inorganic materials."Scientific Data 4.1 (2017). DOI
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
Xing, Zhenyu, Yitong Qi, Ziqi Tian, Jing Xu, Yifei Yuan, Clement Bommier, Jun Lu, Wei Tong, De-en Jiang, and Xiulei Ji."Identify the Removable Substructure in Carbon ActivationIdentify the Removable Substructure in Carbon Activation."Chemistry of Materials 29.17 (2017) 7288 - 7295. DOI
Rong, Ziqin, Penghao Xiao, Miao Liu, Wenxuan Huang, Daniel C. Hannah, William Scullin, Kristin A. Persson, and Gerbrand Ceder."Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteries."Chemical Communications 53.57 (2017) 7998 - 8001. DOI
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
Fang, Shan, Zhenkun Tong, Ping Nie, Gao Liu, and Xiaogang Zhang."Raspberry-like Nanostructured Silicon Composite Anode for High-Performance Lithium-Ion Batteries."ACS Applied Materials & Interfaces 9.22 (2017) 18766 - 18773. DOI
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
Ma, Chuze, Judith Alvarado, Jing Xu, Raphaële J. Clément, Moses Kodur, Wei Tong, Clare P. Grey, and Ying Shirley Meng."Exploring Oxygen Activity in the High Energy P2-Type Na 0.78Ni 0.23Mn 0.69O 2Cathode Material for Na-Ion Batteries."Journal of the American Chemical Society 139.13 (2017) 4835 - 4845. DOI
L.Green, M., C. L. Choi, J. R. Hattrick-Simpers, A. M. Joshi, I. Takeuchi, S. C. Barron, E. Campo, T. Chiang, S. Empedocles, J. M. Gregoire, A. G. Kusne, J. Martin, A. Mehta, Kristin A. Persson, Z. Trautt, J. Van Duren, and A. Zakutayev."Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies."Applied Physics Reviews 4.1 (2017) 011105. DOI
Self, Ethan C, Micahel Naguib, Rose E Ruther, Emily C McRen, Ryszard Wycisk, Gao Liu, Jagjit Nanda, and Peter N. Pintauro."High Areal Capacity Si/LiCoO2 Batteries from Electrospun Composite Fiber Mats."ChemSusChem 10.8 (2017) 1823 - 1831. DOI
Montoya, Joseph H., and Kristin A. Persson."A high-throughput framework for determining adsorption energies on solid surfaces."npj Computational Materials 3.1 (2017). DOI