Exploring Computational Organic Chemistry Innovations

The Peng Liu research group addresses grand challenges in catalytic organic reactions by utilizing multiscale computational simulations to study reaction mechanisms and reactivity. We investigate complex mechanistic scenarios in transition-metal catalysis and biocatalysis to uncover critical factors controlling reactivity and selectivity, such as non-covalent interactions and catalyst flexibility. Ultimately, our work bridges the gap between theory and experiment to guide the design of more efficient catalysts and novel synthetic methodologies.