Dr. SHYAMA CHARAN MANDAL'S WEBPAGE

Computational Chemist

Research

Computational understanding of various molecules and materials

Latest Publications

Machine Learning-based Screening of Mn-PNP Catalysts for CO2 Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix

DFT calculations have been performed for various pincer-based catalysts and trained the model with machine learning based approaches. The results show very accurate and efficient prediction of total reaction free energy of the considered catalysts for CO2 hydrogenation reaction in homogeneous catalysts.