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2021

Zhuo, Zengqing, Kehua Dai, Jinpeng Wu, Liang Zhang, Nobumichi Tamura, Yi- de Chuang, Jun Feng, Jinghua Guo, Zhi-xun Shen, Gao Liu, Feng Pan, and Wanli Yang."Distinct Oxygen Redox Activities in Li2MO3 (M = Mn, Ru, Ir)."ACS Energy Letters 6.10 (2021) 3417 - 3424. DOI
Zhuo, Zengqing, Kehua Dai, Ruimin Qiao, Rui Wang, Jinpeng Wu, Yali Luo, Jiayue Peng, Liquan Chen, Yi-den Chuang, Feng Pan, Zhi-xun Shen, Gao Liu, Hong Li, Thomas P Devereaux, and Wanli Yang."Cycling mechanism of Li2MnO3: Li–CO2 batteries and commonality on oxygen redox in cathode materials."Joule 5.4 (2021) 975 - 997. DOI
Zhuo, Zengqing, Kehua Dai, Ruimin Qiao, Rui Wang, Jinpeng Wu, Yali Liu, Jiayue Peng, Liquan Chen, Yi- de Chuang, Feng Pan, Zhi-xun Shen, Gao Liu, Hong Li, Thomas P Devereaux, and Wanli Yang."Cycling mechanism of Li2MnO3: Li–CO2 batteries and commonality on oxygen redox in cathode materials."Joule 5.4 (2021) 975 - 997. DOI
Khomein, Piyachai, Asritha Nallapaneni, Jonathan Lau, Drew Lilley, Chenhui Zhu, Sumanjeet Kaur, Ravi S Prasher, and Gao Liu."Random copolymer of poly(polyethylene glycol methyl ether)methacrylate as tunable transition temperature solid-solid phase change material for thermal energy storage."Solar Energy Materials and Solar Cells 225 (2021) 111030. DOI
Lilley, Drew, Anubhav Jain, and Ravi S Prasher."A simple model for the entropy of melting of monatomic liquids."Applied Physics Letters 118.8 (2021) 083902. DOI

2020

Crafton, Matthew J, Yuan Yue, Tzu‐Yang Huang, Wei Tong, and Bryan D McCloskey."Anion Reactivity in Cation‐Disordered Rocksalt Cathode Materials: The Influence of Fluorine Substitution."Advanced Energy Materials 10.35 (2020) 2001500. DOI
Todd, Paul K, Allison Wustrow, Rebecca D McAuliffe, Matthew J McDermott, Gia Thinh Tran, Brennan C McBride, Ethan D Boeding, Daniel O’Nolan, Chia-Hao Liu, Shyam S Dwaraknath, Karena W Chapman, Simon J.L Billinge, Kristin A Persson, Ashfia Huq, Gabriel M Veith, and James R Neilson."Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO 3Polymorphs."Inorganic Chemistry 59.18 (2020) 13639 - 13650. DOI
Park, Junsoo, Yi Xia, Alex M Ganose, Anubhav Jain, and Vidvuds Ozoliņš."High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds."Physical Review Applied 14.2 (2020). DOI
Zhang, Linjing, Caiping Zhang, Ning Li, and Wei Tong."Influence of Charge Cutoff Voltage on the Cycling Behavior of LiNi 0.5Mn0.3Co0.2O2 Cathode."Journal of The Electrochemical Society 167.12 (2020) 120509. DOI
Dai, Kehua, Jing Mao, Zengqing Zhuo, Yan Feng, Wenfeng Mao, Guo Ai, Feng Pan, Yi-den Chuang, Gao Liu, and Wanli Yang."Negligible voltage hysteresis with strong anionic redox in conventional battery electrode."Nano Energy 74 (2020) 104831. DOI
Mao, Wenfeng, Wei Yue, Zijia Xu, Jin Wang, Jingbo Zhang, Dejun Li, Bo Zhang, Shaohua yang, Kehua Dai, Gao Liu, and Guo Ai."Novel Hoberman Sphere Design for Interlaced Mn3O4@CNT Architecture with Atomic Layer Deposition-Coated TiO2 Overlayer as Advanced Anodes in Li-Ion Battery."ACS Applied Materials & Interfaces 12.35 (2020) 39282 - 39292. DOI
Xia, B, J Cheng, M Arengo, Nav Nidhi Rajput, Y Janssen, J R Neilson, Kristin A Persson, and J W Simonson."Trigonal polymorph of Li2MnO3."Physical Review Materials 4.8 (2020). DOI
Bartel, Christopher J, Amalie Trewartha, Qi Wang, Alexander Dunn, Anubhav Jain, and Gerbrand Ceder."A critical examination of compound stability predictions from machine-learned formation energies."npj Computational Materials 6.1 (2020). DOI
Shan, Xiaojian, Zhang Cao, Guobin Zhu, Yan Wang, Qunting Qu, Gao Liu, and Honghe Zheng."A trimethylol melamine functionalized polyvinyl alcohol network for high performance nano-silicon anodes."Journal of Materials Chemistry A 7.45 (2020) 26029 - 26038. DOI
Spotte‐Smith, Evan WalterCla, Peiyuan Yu, Samuel M Blau, Ravi S Prasher, and Anubhav Jain."Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory."Journal of Computational Chemistry 41.24 (2020) 2137 - 2150. DOI
Cheng, Jianli, Eric Sivonxay, and Kristin A Persson."Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework."ACS Applied Materials & Interfaces 12.31 (2020) 35748 - 35756. DOI
Liu, Zhimeng, Xin He, Chen Fang, Luis E Camacho‐Forero, Yangzhi Zhao, Yanbao Fu, Jun Feng, Robert Kostecki, Perla B Balbuena, Junhua Xhang, Jingxin Lei, and Gao Liu."Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance."Advanced Functional Materials 30.36 (2020) 2003605. DOI
Zhao, Yangzhi, Chen Fang, Guangzhao Zhang, Dion Hubble, Asritha Nallapaneni, Chenhui Zhu, Zhuowen Zhao, Zhimeng Liu, Jonathan Lau, Yanbao Fu, and Gao Liu."A Micelle Electrolyte Enabled by Fluorinated Ether Additives for Polysulfide Suppression and Li Metal Stabilization in Li-S Battery."Frontiers in Chemistry 8 (2020). DOI
Karin, Todd, and Anubhav Jain."Photovoltaic String Sizing Using Site-Specific Modeling."IEEE Journal of Photovoltaics 10.3 (2020) 888 - 897. DOI
Yue, Yuan, Ning Li, Linze Li, Emily E Foley, Yanbao Fu, Vincent S Battaglia, Raphaële J Clément, Chongmin Wang, and Wei Tong."Redox Behaviors in a Li-Excess Cation-Disordered Mn–Nb–O–F Rocksalt Cathode."Chemistry of Materials 32.11 (2020) 4490 - 4498. DOI
Gorai, Prashun, Alex Ganose, Alireza Faghaninia, Anubhav Jain, and Vladan Stevanović."Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials."Materials Horizons 7.7 (2020) 1809 - 1818. DOI
Dylla, Maxwell T, Alexander Dunn, Shashwat Anand, Anubhav Jain, and G. G Jeffrey Snyder."Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials."Research 2020 (2020) 1 - 8. DOI
Smidt, Tess E, Stephanie A Mack, Sebastian E Reyes-Lillo, Anubhav Jain, and Jeffrey B Neaton."An automatically curated first-principles database of ferroelectrics."Scientific Data 7.1 (2020). DOI
Mao, Wenfeng, Wei Yue, Zijia Xu, Shiyong Chang, Qianqian Hu, Feng Pei, Xiangdong Huang, Jingbo Zhang, Dejun Li, Gao Liu, and Guo Ai."Development of a Synergistic Activation Strategy for the Pilot-Scale Construction of Hierarchical Porous Graphitic Carbon for Energy Storage Applications."ACS Nano 14.4 (2020) 4741 - 4754. DOI
Ling, Handong, Shyam S Dwaraknath, and Kristin A Persson."Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems."Chemistry of Materials 32.7 (2020) 2836 - 2842. DOI