First-principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior. - Vikas Khatri; Harender S. Dhattarwal; Hemant K. Kashyap; Gurmeet Singh (J. Comput. Chem., 2021)

Mechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles From Coarse-Grained Molecular Dynamics. - Shobhna; Ayishwarya Dutta; Hemant K. Kashyap (J. Comput. Chem., 2025)