Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li3MCl6 (M = Y, Er) Superionic Conductors von Schlem, Roman, Muy, Sokseiha, Prinz, Nils, Banik, Ananya, Shao‐Horn, Yang, Zobel, Mirijam, Zeier, Wolfgang G.

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Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction von Bachman, John Christopher, Muy, Sokseiha, Grimaud, Alexis, Chang, Hao-Hsun, Pour, Nir, Lux, Simon F, Paschos, Odysseas, Maglia, Filippo, Lupart, Saskia, Lamp, Peter, Giordano, Livia, Shao-Horn, Yang

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Phonon–Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics von Muy, Sokseiha, Schlem, Roman, Shao‐Horn, Yang, Zeier, Wolfgang G.

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Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity von Hwang, Jonathan, Feng, Zhenxing, Charles, Nenian, Wang, Xiao Renshaw, Lee, Dongkyu, Stoerzinger, Kelsey A., Muy, Sokseiha, Rao, Reshma R., Lee, Dongwook, Jacobs, Ryan, Morgan, Dane, Shao-Horn, Yang

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Tuning mobility and stability of lithium ion conductors based on lattice dynamics von Muy, Sokseiha, Bachman, John C, Giordano, Livia, Chang, Hao-Hsun, Abernathy, Douglas L, Bansal, Dipanshu, Delaire, Olivier, Hori, Satoshi, Kanno, Ryoji, Maglia, Filippo, Lupart, Saskia, Lamp, Peter, Shao-Horn, Yang

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Lithium Conductivity and Meyer-Neldel Rule in Li3PO4–Li3VO4–Li4GeO4 Lithium Superionic Conductors von Muy, Sokseiha, Bachman, John C, Chang, Hao-Hsun, Giordano, Livia, Maglia, Filippo, Lupart, Saskia, Lamp, Peter, Zeier, Wolfgang G, Shao-Horn, Yang

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Non-covalent interactions in electrochemical reactions and implications in clean energy applications von Huang, Botao, Muy, Sokseiha, Feng, Shuting, Katayama, Yu, Lu, Yi-Chun, Chen, Gang, Shao-Horn, Yang

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Cation- and pH-Dependent Hydrogen Evolution and Oxidation Reaction Kinetics von Huang, Botao, Rao, Reshma R, You, Sifan, Hpone Myint, Kyaw, Song, Yizhi, Wang, Yanming, Ding, Wendu, Giordano, Livia, Zhang, Yirui, Wang, Tao, Muy, Sokseiha, Katayama, Yu, Grossman, Jeffrey C, Willard, Adam P, Xu, Kang, Jiang, Ying, Shao-Horn, Yang

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High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors von Muy, Sokseiha, Voss, Johannes, Schlem, Roman, Koerver, Raimund, Sedlmaier, Stefan J, Maglia, Filippo, Lamp, Peter, Zeier, Wolfgang G, Shao-Horn, Yang

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Ligand-Dependent Energetics for Dehydrogenation: Implications in Li-Ion Battery Electrolyte Stability and Selective Oxidation Catalysis of Hydrogen-Containing Molecules von Giordano, Livia, Østergaard, Thomas M, Muy, Sokseiha, Yu, Yang, Charles, Nenian, Kim, Soo, Zhang, Yirui, Maglia, Filippo, Jung, Roland, Lund, Isaac, Rossmeisl, Jan, Shao-Horn, Yang

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On the design of solid-state Li-ion batteries von Muy, Sokseiha, Marzari, Nicola

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AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials von Muy, Sokseiha, Johnston, Conrad, Marzari, Nicola

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Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes von Kim, Junghwa, Gordiz, Kiarash, Vivona, Daniele, Hu, Lambert, Gilgenbach, Colin, Tappan, Bryce A., Muy, Sokseiha, LeBeau, James M., Shao-Horn, Yang

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Enhancement of ion diffusion by targeted phonon excitation von Gordiz, Kiarash, Muy, Sokseiha, Zeier, Wolfgang G., Shao-Horn, Yang, Henry, Asegun

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Cation-Dependent Interfacial Structures and Kinetics for Outer-Sphere Electron-Transfer Reactions von Huang, Botao, Myint, Kyaw Hpone, Wang, Yanming, Zhang, Yirui, Rao, Reshma R, Sun, Jame, Muy, Sokseiha, Katayama, Yu, Corchado Garcia, Juan, Fraggedakis, Dimitrios, Grossman, Jeffrey C, Bazant, Martin Z, Xu, Kang, Willard, Adam P, Shao-Horn, Yang

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Multimodal Machine Learning for Materials Science: Discovery of Novel Li-Ion Solid Electrolytes von Wang, Shuo, Gong, Sheng, Böger, Thorben, Newnham, Jon A., Vivona, Daniele, Sokseiha, Muy, Gordiz, Kiarash, Aggarwal, Abhishek, Zhu, Taishan, Zeier, Wolfgang G., Grossman, Jeffrey C., Shao-Horn, Yang

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Ion Transport at Polymer-Argyrodite Interfaces von Chen, Yuxi, Liang, Dongyue, Lee, Elizabeth M Y, Muy, Sokseiha, Guillaume, Maxime, Braida, Marc-David, Emery, Antoine A, Marzari, Nicola, de Pablo, Juan J

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Human- and machine-centred designs of molecules and materials for sustainability and decarbonization von Peng, Jiayu, Schwalbe-Koda, Daniel, Akkiraju, Karthik, Xie, Tian, Giordano, Livia, Yu, Yang, Eom, C. John, Lunger, Jaclyn R., Zheng, Daniel J., Rao, Reshma R., Muy, Sokseiha, Grossman, Jeffrey C., Reuter, Karsten, Gómez-Bombarelli, Rafael, Shao-Horn, Yang

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Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li 3 MCl 6 (M = Y, Er) Superionic Conductors von Schlem, Roman, Muy, Sokseiha, Prinz, Nils, Banik, Ananya, Shao‐Horn, Yang, Zobel, Mirijam, Zeier, Wolfgang G.

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Non-covalent interactions in electrochemical reactions and implications in clean energy applicationsElectronic supplementary information (ESI) available: Proposed solvation model,... von Huang, Botao, Muy, Sokseiha, Feng, Shuting, Katayama, Yu, Lu, Yi-Chun, Chen, Gang, Shao-Horn, Yang

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