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Welcome to the McDaniel Research Group! Our group develops and applies theoretical and computational methods to solve a diverse range of problems in chemistry and materials science. We utilize ab initio electronic structure methods, high-performance molecular simulation, and statistical mechanical theory to understand chemical and physical processes involving redox reactions, charge transport, self-assembly, and phase transitions, and how these processes are modulated by external fields. We are particularly interested in electrochemistry and electrochemical energy storage applications, and are developing multi-scale modeling techniques to enable first-principles predictions of these systems. Please explore our website to learn more about the exciting research projects going on in our group!
- Physics-Based, Neural Network Force Fields for Reactive Molecular Dynamics: Investigation of Carbene Formation from [EMIM+][OAc-]
- Structure-Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers
- Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field
- Quantized Electrodes: Atomic Palladium and Gold in Polyaniline