Accurate computational electrochemistry from density functional theory and multiscale

This project will develop computationally affordable, quantitatively-accurate free-energy methods with strategies to accurately incorporate the effect of electrode potential into atomistic simulations. Quantum-mechanical formalisms based on density-functional theory (and beyond), empirical classical potentials, and effective ways to integrate different levels of description through multiscale approaches will be employed. We will apply this knowledge to simulate electrochemical detection with semiconductor electrodes of important biomolecules found in the human body, such as dopamine, glutamate and different opioids.