K.  Joshi, Krishnamurty, S., Singh, I., and Selvaraj, K., ?DFT based assay for tailor-made terpyridine ligand-metal complexation properties?, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.

K.  Joshi and Krishnamurty, S., ?Au26: a case of fluxionality/co-existence?, Physical Chemistry Chemical Physics , vol. 20, no. 13, pp. 8616-8623, 2018.

P. Paramita Samal, Joshi, K., Kaliaperumal, S., and Krishnamurty, S., ?Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule?, Computational and Theoretical Chemistry, vol. 1170, p. 112624, 2019.

M. Ozhukil Valappil, Joshi, K., John, L., Krishnamurthy, S., Jana, B., Patra, A., Pillai, V. K., and Alwarappan, S., ?Role of structural distortion in stabilizing electrosynthesized blue emitting phosphorene quantum dots?, Journal of Physical Chemistry Letters, vol. 10, no. 5, pp. 973-980, 2019.

K.  Joshi, Krishnamurty, S., and Dar, M. Ahmad, ?Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters?, Physical Chemistry Chemical Physics, vol. 22, no. 40, pp. 23351-23359, 2020.

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.  Maibam, Chakraborty, D., Joshi, K., and Krishnamurty, S., ?Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting?, New Journal of Chemistry, vol. 45, no. 7, pp. 3570-3580, 2021.

K.  Joshi, Maibam, A., and Krishnamurty, S., ?Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels?, New Journal of Chemistry, vol. 45, no. 18, pp. 8217-8227, 2021.

A. H. H.  Maneri, Varode, S. Suhas, Maibam, A., Ranjan, P., Krishnamurty, S., and Joshi, K., ?Quantum dot (Aun/Agn, n=3-8) capped single lipids: interactions and physicochemical properties?, Physical Chemistry Chemical Physics, vol. 25, no. 33, pp. 22294-22303, 2023.

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.

B. R.  Shivankar, Bhandare, V. Vishnu, Joshi, K., S., P. Vishal, Dhotare, P. Shrikant, Sonawane, K. Dasharath, and Krishnamurty, S., ?Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling?, Journal of Biomolecular Structure & Dynamics, 2024.

S.  Amin, Krishnamurty, S., Dar, M. Ahmad, and Joshi, K., ?Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation?, ChemPhysChem, vol. 25, no. 24, 2024.

I. S.  Nawghare, Deshmukh, S. Suresh, Joshi, K., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Far-red active squaraine dye-sensitized photoanode for dye-sensitized solar cells with a copper (II/I) electrolyte?, Journal of Photochemistry and Photobiology A-Chemistry, vol. 459, p. 116086, 2025.