WP2 - Atomistic Simulations & Ageing

© Xiaotong Zhang
Accessible products and intermediates + energetic barriers for BQDS illustrating diverse degradation pathways & mechanisms explaining the observed behaviour.

Electronic structure calculations provide us with redox potentials, solvation free energies and a range of other molecular properties. The automated prediction of reaction pathways and their barriers allows an assessment of the predicted thermodynamic and kinetic stability of molecules.

  • Overview in a nutshell:
  • Introduction to underlying methods and usage of tools:
  • In more detail:
    • article on QM modeling of Flow Battery Materials
    • article on A Computational Protocol combining DFT & Cheminformations for predicting pH-Dependent Redox Potentials
  • contact