Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

Host-guest interactions between octa acid and cations/nucleobases. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

Machine Learning Prediction of Physicochemical Properties in Lithium-Ion Battery Electrolytes With Active Learning Applied to Graph Neural Networks. - Debojyoti Das; Debdutta Chakraborty (J. Comput. Chem., 2025)