  Computational screening of battery electrolyte components is an extremely
challenging task because very complex features like solidelectrolyte-interphase
(SEI) formation and graphite exfoliation need to be taken into account at least
at the final screening stage. We present estimators for both SEI formation and
graphite exfoliation based on a combinatorial approach with quantum chemistry
calculations on model system reactions, which can be applied automatically for
a large number of compounds and thus allows for a systematic first assessment
of the relevant properties within screening approaches. Thermodynamic effects
are assessed with quantum mechanical calculations, a more heuristic approach is
used to estimate kinetic effects.
