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.

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