Wilmer’s research focuses on the use of large-scale molecular simulations to discover promising materials for energy and environmental applications. Using supercomputers managed by the Center for Simulation and Modeling, his research explores millions of hypothetical materials; he then works with experimental collaborators to synthesize the most promising ones. Specific research efforts are aimed at designing porous materials for natural gas storage and separations, electrodes for batteries, and supramolecular structures for nanomanufacturing applications.
As a doctoral student, Wilmer cofounded a company, NuMat Technologies, to design porous materials used to make natural gas fuel tanks for vehicles. In 2012, the company won the Department of Energy's National Clean Energy Business Plan Competition. Wilmer's groundbreaking discoveries were recognized that same year when Forbes magazine included him in its "30 Under 30 in Energy " list.