Topological analysis of procrystal electron densities as a tool for computational modeling of solid electrolytes: A case study of known and promising potassium conductors
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Publisher
AIP Publishing
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5130086
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2. Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties
3. Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes
4. Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes
5. High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches
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1. Computational design of materials for metal-ion batteries;Comprehensive Inorganic Chemistry III;2023
2. Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density;npj Computational Materials;2022-08-30
3. Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li6PS5Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes;ACS Applied Materials & Interfaces;2021-09-01
4. Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2;The Journal of Physical Chemistry C;2019-11-18
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