Mary T Ajide

Dr Mary Taiwo Ajide is a Chemical Engineer and Founder of AIM²E® Lab, where she develops AI-enabled computational frameworks for predictive materials modelling. Her research integrates Density Functional Theory (DFT), machine-learning interatomic potentials (MLIPs), molecular dynamics, and multiscale modelling to investigate reactive interfaces, energy materials, and interfacial phenomena. She is also the Founder of the AIM²E® Network, promoting interdisciplinary collaboration and scientific engagement. Her work focuses on advancing computational materials science through machine learning and first-principles simulations for sustainable materials engineering, catalysis, electrochemical systems, and next-generation functional materials.