Applied Energy Materials Group

2021

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.
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.
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.

2020

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).
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).
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.
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).
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.
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.
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.
He, Changfei, Peter R Christensen, Trevor J Seguin, Eric A Dailing, Brandon M Wood, Rebecca K Walde, Kristin A Persson, Thomas P Russell, and Brett A Helms. "Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium." Angewandte Chemie International Edition 59.2 (2020) 735 - 739.
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 JL 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.
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.
Wu, Jinpeng, Zengqing Zhuo, Xiaohui Rong, Kehua Dai, Zachary Lebens-Higgins, Shawn Sallis, Feng Pan, Louis FJ Piper, Gao Liu, Yi- De Chuang, Zahid Hussain, Qinghao Li, Rong Zeng, Zhi-xun Shen, and Wanli Yang. "Dissociate lattice oxygen redox reactions from capacity and voltage drops of battery electrodes." Science Advances 6.6 (2020) eaaw3871.
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.
Zhang, Guangzhao, Yu Yang, Tian Zhang, Dongwei Xu, Zhiwen Lei, Chaoyang Wang, Gao Liu, and Yonghong Deng. "FeIII chelated organic anode with ultrahigh rate performance and ultra-long cycling stability for lithium-ion batteries." Energy Storage Materials 24 (2020) 432 - 438.
Cooley, Joya A, Matthew K Horton, Emily E Levin, Saul H Lapidus, Kristin A Persson, and Ram Seshadri. "From Waste-Heat Recovery to Refrigeration: Compositional Tuning of Magnetocaloric Mn 1+ x Sb." Chemistry of Materials 32.3 (2020) 1243 - 1249.
Fang, Chen, Zhimeng Liu, Jonathan Lau, Mahmoud Elzouka, Guangzhao Zhang, Piyachai Khomein, Sean D Lubner, Philip N Ross, and Gao Liu. "Gradient Polarity Solvent Wash for Separation and Analysis of Electrolyte Decomposition Products on Electrode Surfaces." Journal of The Electrochemical Society 167.2 (2020) 020506.
Zheng, Hui, Xiang-Guo Li, Richard Tran, Chi Chen, Matthew Horton, Donald Winston, Kristin A Persson, and Shyue Ping Ong. "Grain boundary properties of elemental metals." Acta Materialia 186 (2020) 40 - 49.
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).
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.
Zimmermann, Nils ER, and Anubhav Jain. "Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity." RSC Advances 10.10 (2020) 6063 - 6081.
Dylla, Maxwell T, Alexander Dunn, Shashwat Anand, Anubhav Jain, and G. Jeffrey Snyder. "Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials." Research 2020 (2020) 1 - 8.
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.
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.

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