The primary aim of this workshop is to bring together current computational and experimental efforts aimed at exploring the transport, conversion, and storage of chemical energy at the nanoscale. We will define and establish the state-of-the-art and associated challenges in the field, and delineate short- and medium-term objectives for the development and subsequent deployment of versatile simulation tools to assist the design and interpretation of increasingly complex experimental studies, with an emphasis on particle-scattering techniques. We wish to identify new avenues for further theoretical and computational developments that can be deployed to analyse scattering experiments, hence expanding the applicability of the latter to face the increasingly demanding challenges associated with the rational design of next-generation energy materials. Recent computational and experimental developments across the globe make this proposal timely.

With this aim in mind, we have invited well-known practitioners in the field of theory and computer simulation, and as well as expert practitioners in scattering techniques applied to energy materials. This workshop will provide a starting platform for further collaborative work using specific experimental and computational methodologies.

The workshop is subdivided into three main scientific themes in energy-materials research, with an emphasis on the underlying physico-chemical phenomena as opposed to specific classes of materials. These are:

• Bond formation, activation, and breaking mechanisms driving energy conversion and catalytic processes under extreme spatial confinement.
• Molecular transport and storage in layered and porous framework materials, with an emphasis on adsorbates of technological relevance.
• Energy transport and storage mechanisms in nanostructured media, including charge transport and novel effects involving thermal gradients.

From a methodological viewpoint, the workshop will place a focus on:

• Computational methods to describe materials at the nanoscale under realistic conditions, including first-principles approaches to understand bonding, how to tackle large systems, non-equilibrium simulations, and the full inclusion of nuclear quantum effects.
• Novel experimental and data-analysis strategies and their link to in silico studies, to either guide & interpret the former or benchmark the latter.