K. K.  Singh, Tiwari, M. K., Dhar, B. B., Vanka, K., and Gupta, S. Sen, ?Mechanism of oxygen atom transfer from Fe-V(O) to olefins at room temperature?, Inorganic Chemistry, vol. 54, no. 13, pp. 6112-6121, 2015.

A. K.  Jana, Tiwari, M. K., Vanka, K., and Sengupta, N., ?Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures?, Physical Chemistry Chemical Physics, vol. 18, no. 8, pp. 5910-5924, 2016.

A.  Mukherjee, Ghule, S., Tiwari, M. K., and Vanka, K., ?Unraveling the hidden role of the counteranion in ``cation in a cage'' systems?, Journal of Physical Chemistry A, vol. 124, no. 39, pp. 8040-8049, 2020.

S. Ranjan Dash, Sharma, H., Tiwari, M. K., Greb, L., and Vanka, K., ?Size matters: computational insights into the crowning of noble gas trioxides?, Inorganic Chemistry, vol. 63, pp. 4099-4107, 2024.

H. Lal Kewat, Dutta, D., Ajithkumar, T. G., Chavda, D., Sharma, R. Kumar, Tiwari, M. K., Sidiqi, U., Manna, M., Nigam, S., and Ghosh, P., ?Ionic liquid driven Refined functionalization of graphene oxide: An insight via combined experiments and theory?, Carbon, vol. 243, p. 120571, 2025.