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2020

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
Wu, Jinpeng, Zengqing Zhuo, Xiaohui Rong, Kehua Dai, Zachary Lebens-Higgins, Shawn Sallis, Feng Pan, Louis F. J 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. DOI
Zimmermann, Nils E. R, 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. DOI
Mrdjenovich, David, Matthew K Horton, Joseph H Montoya, Christian M Legaspi, Shyam Dwaraknath, Vahe Tshitoyan, Anubhav Jain, and Kristin A Persson."propnet: A Knowledge Graph for Materials Science."Matter 2.2 (2020) 464 - 480. DOI
Lin, Shuren, Zixuan Fang, Tingzheng Hou, Ting Wan Hsu, Chi H So, Cher Yeoh, Roger Li, Yin Liu, Emory M Chan, Yu-Lun Chueh, Bin Tang, Kristin A Persson, and Jie Yao."Tunable valleytronics with symmetry-retaining high polarization degree in SnS x Se 1−x model system."Applied Physics Letters 116.6 (2020) 061105. DOI
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. DOI
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. DOI
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. DOI
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. DOI
Jordan, Dirk C, Wei Luo, Anubhav Jain, Mashad U Saleh, Heidi von Korff, Yang Hu, Jean-Nicolas Jaubert, Fotis Mavromatakis, Chris Deline, Michael Deceglie, Ambarish Nag, Gregory M Kimball, Adam B Shinn, Jim J John, Aaesha A Alnuaimi, and Ammar B.A Elnosh."Reducing Interanalyst Variability in Photovoltaic Degradation Rate Assessments."IEEE Journal of Photovoltaics 10.1 (2020) 206 - 212. DOI
Gonze, Xavier, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L Marques, Alexandre Martin, Cyril Martins, Henrique P.C Miranda, Francesco Naccarato, Kristin A Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J van Setten, Benoit Van Troeye, Matthieu J Verstraete, Gilles Zérah, and Josef W Zwanziger."The Abinitproject: Impact, environment and recent developments."Computer Physics Communications 248 (2020) 107042. DOI
Zhou, Shuo, Chen Fang, Xiangyun Song, and Gao Liu."The influence of compact and ordered carbon coating on solid‐state behaviors of silicon during electrochemical processes."Carbon Energy (2020). DOI
Sivonxay, Eric, Muratahan Aykol, and Kristin A Persson."The lithiation process and Li diffusion in amorphous."Electrochimica Acta 331 (2020) 135344. DOI
Borodin, Oleg, Julian Self, Kristin A Persson, Chunsheng Wang, and Kang Xu."Uncharted Waters: Super-Concentrated Electrolytes."Joule 4.1 (2020) 69 - 100. DOI
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. DOI