Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe${}^{2+}$/Fe${}^{3+}$ Redox Reaction

Sagarmoy Mandal, Ritama Kar, Bernd Meyer +1

Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, su…