Trujillo Research Group
Computational Organic Chemistry Group
Computational Strategies for Catalyst Design and Mechanistic Insights
Our research focuses on developing catalysts by combining computational methods with mechanistic studies. We aim to understand, predict, and control catalytic processes across diverse systems, from small-molecule organocatalysis to complex reactions. By integrating quantum chemical calculations, machine learning, and experimental validation, we strive to develop efficient, selective catalysts and uncover the fundamental principles governing reactivity and selectivity.