H. Sekhar De, Krishnamurty, S., and Pal, S., ?Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors?, Journal of Physical Chemistry C, vol. 114, no. 14, pp. 6690-6703, 2010.

D.  Mishra, Pal, S., and Krishnamurty, S., ?Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method?, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.

S.  Das, Pal, S., and Krishnamurty, S., ?Understanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption?, Journal of Physical Chemistry A, vol. 117, no. 36, pp. 8691-8702, 2013.

Z.  Manappadan, Kumar, S., Joshi, K., Govindaraja, T., Krishnamurty, S., and Selvaraj, K., ?Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches?, Journal of Hazardous Materials, vol. 388, p. 121755, 2020.

A. Kumar Singh, Maibam, A., Javaregowda, B. H., Bisht, R., Kudlu, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Unsymmetrical squaraine dyes for dye-sensitized solar cells: position of the anchoring group controls the orientation and self-assembly of sensitizers on the TiO2 surface and modulates its flat band potential?, Journal of Physical Chemistry C, vol. 124, no. 34, pp. 18436-18451, 2020.

A. Harun Maneri, Krishnamurty, S., and Joshi, K., ?Understanding the stability of an unprecedented Si-Be bond within quantum confinement?, ACS Omega, vol. 8, no. 16, pp. 14814-14822, 2023.

N. S.  Samudre, Singh, C. Pratap, and Krishnamurty, S., ?Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations?, Molecular Simulation, vol. 49, no. 3, pp. 245-250, 2023.