Publications by authors named "Siddhika Watharkar"
J Phys Chem A
October 2023
Article Synopsis
- This research highlights the use of machine learning (ML) to discover catalysts for carbon dioxide hydrogenation, focusing on transition metal pincer complexes.
- The central metal atom's electrophilicity plays a significant role in determining the catalyst's turnover frequency (TOF), which can be measured using the condensed Fukui function.
- The study illustrates how the ML model, trained on density functional theory (DFT) calculations, effectively predicts electrophilicity for a vast array of pincer complexes, validating ML's potential in rapid catalyst screening.
