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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 a wide variety of ab initio electronic structure methods along with high-performance molecular simulations to understand physical processes involving self-assembly, phase transitions, electrode/electrolyte interfaces, proton transport, and nanostructured materials. We are particularly interested in fundamental research aimed at advancing fuel cell, battery, and supercapacitor technology for electrochemical energy storage. Please explore our website to learn more about the exciting research projects going on in our group!
- On the Miscibility and Immiscibility of Ionic Liquids and Water
- Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules
- Influence of Electronic Polarization on the Structure of Ionic Liquids
- Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM + BF 4 – : A Microsecond Computer Simulation Study Using ab Initio Force Fields