Unveiling CO2 reactivity with data-driven methods

• DOI: 10.1039/d5dd00020c
• Publication Date: 2025-02-26T15:16:46Z
• Authors: Maike Eckhoff; Kerstin L. Bublitz; Jonny Proppe
• Keywords: Reactivity

We present a data-driven approach that integrates supervised learning, quantum chemistry, and uncertainty quantification to determine CO 2 reactivity, enabling advances in carbon capture the design of value-added chemicals.