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2018

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. DOI
Pöhls, Jan-Hendrik, Zhe Luo, Umut Aydemir, Jon-Paul Sun, Shiqiang Hao, Jiangang He, Ian G. Hill, Geoffroy Hautier, Anubhav Jain, Xiaoqin Zeng, Chris Wolverton, G. Jeffrey Snyder, Hong Zhu, and Mary Anne White."First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions."Journal of Materials Chemistry A 6.40 (2018) 19502 - 19519. DOI
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. DOI
Deng, Changjian, Paige Skinner, Yuzi Liu, Meiling Sun, Wei Tong, Chunrong Ma, Miu Lun Lau, Riley Hunt, Pete Barnes, Jing Xu, and Hui Xiong."Li-Substituted Layered Spinel Cathode Material for Sodium Ion Batteries."Chemistry of Materials 30.22 (2018) 8145 - 8154. DOI
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. DOI
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. DOI
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. DOI
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). DOI
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. DOI
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. DOI
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). DOI
Liu, Niantao, Xamxikamar Mamat, Ruyuan Jiang, Wei Tong, Yudai Huang, Dianzeng Jia, Yongtao Li, Lei Wang, Thomas Wågberg, and Guangzhi Hu."Facile high-voltage sputtering synthesis of three-dimensional hierarchical porous nitrogen-doped carbon coated Si composite for high performance lithium-ion batteries."Chemical Engineering Journal 343 (2018) 78 - 85. DOI
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. DOI
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. DOI
Wang, Yan, Xueying Zheng, Qunting Qu, Gao Liu, Vincent S. Battaglia, and Honghe Zheng."A novel maleic acid/graphite composite anode for lithium ion batteries with high energy and power density."Carbon 132 (2018) 420 - 429. DOI
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. DOI
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. DOI
Li, Juan, Xinyue Zhang, Zhiwei Chen, Siqi Lin, Wen Li, Jiahong Shen, Ian T. Witting, Alireza Faghaninia, Yue Chen, Anubhav Jain, Lidong Chen, G. Jeffrey Snyder, and Yanzhong Pei."Low-Symmetry Rhombohedral GeTe Thermoelectrics."Joule 2.5 (2018) 976 - 987. DOI
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 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. DOI
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. DOI
Hu, Jian Zhi, Nav Nidhi Rajput, Chuan Wan, Yuyan Shao, Xuchu Deng, Nicholas R. Jaegers, Mary Hu, Yingwen Chen, Yongwoo Shin, Joshua Monk, Zhong Chen, Zhaohai Qin, Karl Todd Mueller, Jun Liu, and Kristin A. Persson."25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes."Nano Energy 46 (2018) 436 - 446. DOI
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
Yang, , Siming, Yuanyuan Gu, Qunting Qu, Guobin Zhu, Gao Liu, Vincent S. Battaglia, and Honghe Zheng."Engineered Si@alginate microcapsule-graphite composite electrode for next generation high-performance lithium-ion batteries."Electrochimica Acta 270 (2018) 480 - 489. DOI
Chu, Iek-heng, Sayan Roychowdhury, Daehui Han, Anubhav Jain, and Shyue Ping Ong."Predicting the volumes of crystals."Computational Materials Science 146 (2018) 184 - 192. DOI
Fang, Yingchun, Yudai Huang, Wei Tong, Yanjun Cai, Xingchao Wang, Yong Guo, Dianzeng Jia, and Jun Zong."Synthesis of hollow peanut-like hierarchical mesoporous LiNi 1/3 Co 1/3 Mn 1/3 O2 cathode materials with exceptional cycle performance for lithium-ion batteries by a simple self-template solid-state method."Journal of Alloys and Compounds 743 (2018) 707 - 715. DOI