Prof. Nana Ma is an internationally recognized researcher in theoretical and computational chemistry, with a strong focus on density functional theory–based investigations of nonlinear optical (NLO) materials, catalytic reaction mechanisms, and functional molecular systems. Her research advances fundamental understanding of redox-switchable NLO responses, CO₂ activation and conversion, hydroboration chemistry, photo- and electro-catalysis, polyoxometalates, metallacarboranes, and organometallic complexes. Through rigorous mechanistic modeling, her work bridges molecular electronic structure with reactivity, selectivity, and materials performance, contributing to the rational design of catalysts and optoelectronic materials. She has published extensively in leading international journals, demonstrating consistent scholarly impact, with 171 documents, 3,686 citations, and an h-index of 31, underscoring her sustained influence in theoretical chemistry research.