We are committed to open source and to share the code developed and used in our research. Our research code can be found: https://github.com/mogroupumd/
Topological analysis of crystal structures for ion conductors https://github.com/mogroupumd/Topological_Analysis
- Xingfeng He1, Qiang Bai1, Yunsheng Liu, Adelaide M. Nolan, Chen Ling, Yifei Mo*, “Crystal Structural Framework of Lithium Super-Ionic Conductors”, Advanced Energy Materials 9, 1902078 (2019)
Analysis diffusional properties from ab initio molecular dynamics simulations https://github.com/mogroupumd/aimd/
- Xingfeng He, Yizhou Zhu, Alexander Epstein, Yifei Mo*, “Statistical Variances of Diffusional Properties from Ab Initio Molecular Dynamics Simulations”, NPJ Computational Materials, 4, 18 (2018)
- Xingfeng He, Yizhou Zhu, Yifei Mo*, “Origin of Fast Ion Diffusion in Super-Ionic Conductors” Nature communications, 8, 15893 (2017)
- Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First principles study of the Li10GeP2S12lithium super ionic conductor material”, Chemistry of Materials, 24, 15-17 (2012)
Analysis of thermodynamic equilibria of materials and interface for chemical and electrochemical reactions https://github.com/mogroupumd/interface_stability
- Adelaide M. Nolan, Yunsheng Liu, Yifei Mo*, “Solid-State Chemistries Stable with High-Energy Cathodes for Lithium-Ion Batteries”, ACS Energy Letters, 4, 2444-2451 (2019)
- Yizhou Zhu, Xingfeng He, Yifei Mo*, “Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode”, Advanced Science, 1600517 (2017)
- Yizhou Zhu, Xingfeng He, Yifei Mo*, “First Principles Study on Electrochemical and Chemical Stability of the Solid Electrolyte-Electrode Interfaces in All-Solid-State Li-ion Batteries”, Journal of Materials Chemistry A, 4, 3253-3266 (2016)
- Yizhou Zhu, Xingfeng He, Yifei Mo*, “Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations”, ACS Applied Materials & Interfaces, 7, 23685-23693 (2015)