Graduate work automating the execution and analysis of polymer simulations for metal-free battery materials. Full paper available here:
- R. Alessandri, C.-H. Li, S. Keating, K. T. Mohanty, A. Peng, J. L. Lutkenhaus, S. J. Rowan, D. P. Tabor, J. J. de Pablo, "Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries", Chemrxiv, 2024, 10.26434/chemrxiv-2024-qkjr8.
Current code is not fully open sourced due to university policy, however, code samples may be provided for reference. Please reach out directly for details.