Academy of Finland  
Funding decision
Organisation Aalto University
Project title Accurate computational electrochemistry from density functional theory and multiscale atomistic simulations
Applicant / Contact person Caro, Miguel
Decision No. 310574
Decision date 11.05.2017
Funding period 01.09.2017 - 31.08.2020
Funding 281 190
Project description
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.