Ioannis Bourmpakis' research expertise is interdisciplinary, blending concepts and techniques from Chemistry, Physics, Materials Science, Chemical Engineering and Data Science. He uses theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from energy generation and storage, to materials design and catalysis. He works to develop novel structure-property relationships describing the stability and reactivity of nanomaterials. These relationships enable the screening of nanomaterials as a function of their morphology and chemical composition. Thus, he designs nanostructures that are optimal in terms of their stability and application performance (e.g. catalysis), significantly accelerating nanomaterials discovery.