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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!
- Proton Diffusion Through Bilayer Pores
- Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals
- Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly
- First-Principles United Atom Force Field for the Ionic Liquid BMIM + BF 4 – : An Alternative to Charge Scaling