The Trujillo Research Group builds computational approaches that connect catalyst design with mechanistic understanding. We use quantum chemical calculations and data-driven models to map pathways, explain selectivity, and propose concrete catalyst modifications—ideally in a tight loop with experimental testing. We work across systems ranging from small-molecule organocatalysis to multi-step reaction networks, with an emphasis on extracting principles you can use to predict and control reactivity.

• 🧪 Mechanistic Insights - Reaction pathways, selectivity origins, and rate-controlling steps.
• 🎯 Catalyst Design - Rational tuning of activity and selectivity.
• 🤖 Machine Learning - Property prediction, screening, and interpretable features that link back to mechanism.
• 🛠️ Experiment Integration - Iterative prediction -> Test -> Refinement workflows

Stay updated with our latest 📚 Publications and 📰 News!

We welcome contributions and collaborations!

• 🔬 Research collaboration? Contact us through our group website
• 🗞️ Like our work? Feel free to apply to any of the open positions in our group!