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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!
- Interference of Electrical Double Layers: Confinement Effects on Structure, Dynamics, and Screening of Ionic Liquids
- Free Energy Barriers for TMEA+, TMA+, and BF4 – Ion Diffusion through Nanoporous Carbon Electrodes
- Tuning Water Networks via Ionic Liquid/Water Mixtures
- Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics