This symposium invites contributions on computational modeling and simulation of materials for energy conversion, energy storage, and emerging functional applications. It will showcase theory- and computation-driven advances in the discovery, design, and understanding of materials for thermoelectrics, photocatalysis, neuromorphic and brain-inspired computing, bioelectronics, and related technologies. Contributions employing atomistic, electronic-structure, multiscale, and data-driven approaches are especially encouraged, particularly when they provide insight into structure–property relationships, transport phenomena, interfacial processes, and device operation. To strengthen the connection between theory and practice, the symposium will also include selected invited experimentalists leading research in these areas, with the aim of fostering active discussion and new collaborations between theoreticians and experimentalists. Additional topics of interest include molecular solar thermal energy storage (MOST), osmotic energy harvesting, piezo(ferro)electricity, and other emerging concepts at the interface of materials science, physics, chemistry, and computation.