This roadmap presents the transformational research ideas proposed by “BATTERY 2030+,” the European large‐scale research initiative for future battery chemistries. A “chemistry‐neutral” roadmap to advance battery research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. The roadmap is centered around six themes: 1) accelerated materials discovery platform, 2) battery interface genome, with the integration of smart functionalities such as 3) sensing and 4) self‐healing processes. Beyond chemistry related aspects also include crosscutting research regarding 5) manufacturability and 6) recyclability. This roadmap should be seen as an enabling complement to the global battery roadmaps which focus on expected ultrahigh battery performance, especially for the future of transport. Batteries are used in many applications and are considered to be one technology necessary to reach the climate goals. Currently the market is dominated by lithium‐ion batteries, which perform well, but despite new generations coming in the near future, they will soon approach their performance limits. Without major breakthroughs, battery performance and production requirements will not be sufficient to enable the building of a climate‐neutral society. Through this “chemistry neutral” approach a generic toolbox transforming the way batteries are developed, designed and manufactured, will be created.

We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage ( $I-V$) characteristics observed in recent experiments. We trace these features to their origin in the electronic structure of the molecules and their local atomic environment. We demonstrate how conduction channels arise from the molecular orbitals and elucidate the contributions of individual orbitals to the current. We find that in thiol-bridged aromatic molecules many molecular orbitals contribute to a single conduction channel and discuss the implications of this result for the design of molecular devices.

We present a model of charge transport in organic solids which explicitly considers the packing and electronic structure of individual molecules. We simulate the time-of-flight mobility measurement in crystalline and disordered films of tris(8-hydroxyquinoline) aluminium (Alq₃). The morphology of disordered Alq₃ is modelled on a molecular scale, and density functional theory is used to determine the electronic couplings between molecules. Without any fitting parameters we predict electron mobilities in the crystalline and disordered phases of ∼1 and ∼10⁻⁴ cm²V⁻¹ s⁻¹, respectively. In good agreement with experiment we find that electron mobilities are two orders of magnitude greater than those of holes. We explain this difference in terms of the spatial extent of the frontier orbitals. Our results suggest that charge transport in disordered Alq₃ is dominated by a few highly conducting pathways.

We investigate a novel stochastic technique for the global optimization of complex potential energy surfaces that avoids the freezing problem of simulated annealing by allowing the dynamical process to tunnel energetically inaccessible regions of the potential energy surfaces by way of a dynamically adjusted nonlinear transformation of the original potential energy surfaces. We demonstrate the success of this approach, which is characterized by a single adjustable parameter, for three generic hard minimization problems.