B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction?, Chemical Physics Letters, vol. 484, no. 4-6, pp. 374-379, 2010.

D.  Manzoor, Pal, S., and Krishnamurty, S., ?Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster?, Journal of Physical Chemistry C, vol. 117, no. 40, pp. 20982-20990, 2013.

R. A.  Jagtap, Samal, P. Paramita, Vinod, C. P., Krishnamurty, S., and Punji, B., ?Iron-catalyzed C(sp(2))-H alkylation of indolines and benzo[h]quinoline with unactivated alkyl chlorides through chelation assistance?, ACS Catalysis, vol. 10, no. 13, pp. 7312-7321, 2020.

S.  Saini, Samal, P. Paramita, Krishnamurty, S., Ray, A., and Jain, S. L., ?An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using a reusable cobalt(ii) molecular hybrid at atmospheric pressure?, Green Chemistry, vol. 23, no. 22, pp. 9048-9060, 2021.

G.  Devasia, Kumar, R., Vaval, N., and Krishnamurty, S., ?Insights into adsorption of various gases on extra-framework cations of zeolite: a dispersion corrected DFT study on zeolite cluster models with Li plus , Na plus and K plus ions?, Microporous and Mesoporous Materials, vol. 361, p. 112739, 2023.

S.  Sreekantan, Singh, C. Pratap, Krishnamurty, S., and Marimuthu, B., ?Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical & experimental studies.?, Chemistry-An Asian Journal, vol. 18, no. 4, 2023.

C.  Pradhan, Jagtap, R. A., Samal, P. Paramita, Krishnamurty, S., and Punji, B., ?Iron-catalyzed regioselective C-H alkylation of indoles: an additive-free approach in renewable solvent?, Green Chemistry , vol. 25, no. 23, pp. 9733-9743, 2023.

P. Paramita Samal, Singh, C. Pratap, Tiwari, S., Shah, V., and Krishnamurty, S., ?Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study?, Computational and Theoretical Chemistry, vol. 1239, p. 114762, 2024.

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. B.  Ankade, Pradhan, C., Samal, P. Paramita, Gonnade, R. G., Krishnamurty, S., and Punji, B., ?Iron-catalyzed C-C and C-N bond-forming tandem amidation offering access to 3-amino-3-aminomethyl-2-oxindole frameworks?, Advanced Synthesis & Catalysis, vol. 366, no. 12, pp. 2801-2810, 2024.

B. R.  Shivankar, Verma, T. Singh, and Krishnamurty, S., ?In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers?, International Journal of Hydrogen Energy, vol. 133, pp. 91-100, 2025.

R.  Kumar, Majumder, S., Singh, C. Pratap, Samanta, C., Newalkar, B. L., Krishnamurty, S., and Das, R. Kumar, ?Integrated flue gas CO2 capture and conversion to formate: a sustainable approach?, ChemSusChem, vol. 18, no. 24, 2025.