Cheng J VandeVondele J 2016 Understanding charge transfer at electrochemical interfaces requires consistent treatment of electronic energy levels in solids and in water at the same level of the electronic structure theory. Using density-functional-theory-based molecular dynamics and thermodynamic integration, the free energy levels of six redox couples in water are calculated at the level of the random phase approximation and a double hybrid density functional. The redox levels, together with the water band positions, are aligned against a computational standard hydrogen electrode, allowing for critical analysis of errors compared to the experiment. It is encouraging that both methods offer a good description of the electronic structures of the solutes and water, showing promise for a full treatment of electrochemical interfaces. https://sonar.ch/global/documents/143451 eng info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevLett.116.086402 info:eu-repo/semantics/altIdentifier/pmid/26967430 Physical review letters. - 2016 Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional. http://purl.org/coar/resource_type/c_6501