S.  Pal and Sophy, K. B., ?Density functional response approach for electric properties of molecules?, in International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, Greece, 2005, vol. 3, pp. 142-151.

M.  Dixit, Maark, T. Adit, and Pal, S., ?Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5?, International Journal of Hydrogen Energy, vol. 36, no. 17, pp. 10816-10827, 2011.

H. Sekhar De, Krishnamurty, S., and Pal, S., ?First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32?, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.

K.  Ghatak, Mane, M., and Vanka, K., ?Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation?, ACS Catalysis, vol. 3, no. 5, pp. 920-927, 2013.

V.  Sharma, Dixit, M., Satsangi, V. R., Dass, S., Pal, S., and Shrivastav, R., ?Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor?, International Journal of Hydrogen Energy, vol. 39, no. 8, pp. 3637-3648, 2014.

N.  Kuriakose and Vanka, K., ?Can substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation?, Journal of Computational Chemistry, vol. 36, no. 11, pp. 795-804, 2015.

K. Kumar Naik, Khare, R. T., Gelamo, R. V., More, M. A., Thapa, R., Late, D. J., and Rout, C. Sekhar, ?Enhanced electron field emission from NiCo2O4 nanosheet arrays?, Materials Research Express, vol. 2, no. 9, p. 095011, 2015.

D.  Mitra, Venkatathari, N., Sabharwal, S. C., Godbole, S. V., Tyagi, A. K., and Das, S., ?Novel 2,6-diformyl-4-methyl phenol based chemosensor for Zn-II ion by ratiometric displacement of Cd-II ion and its application for cell imaging on human melanoma cancer cells?, Journal of the Indian Chemical Society, vol. 92, no. 11, pp. 1729-1745, 2015.

P.  Begum, Gogoi, P., Mishra, B. Kumar, and Deka, R. Chandra, ?Theoretical insight of nitric oxide adsorption on neutral and charged Pd-n (n=1-5) clusters?, International Journal of Quantum Chemistry, vol. 115, no. 13, pp. 837-845, 2015.

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.

S.  Chakraborty, Purkayastha, D. Dhar, Das, G., Bhattacharjee, C. R., Mondal, P., S. Prasad, K., and Rao, D. S. Shankar, ?Photoluminescent tetrahedral d(10)-metal Schiff base complexes exhibiting highly ordered mesomorphism?, Polyhedron, vol. 105, pp. 150-158, 2016.

M. Ahmad Rizvi, Mane, M., Khuroo, M. Akbar, and Peerzada, G. Mustafa, ?Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds?, Monatshefte Fur Chemie, vol. 148, no. 4, pp. 655-668, 2017.

P. K.  Gangadharan, Unni, S. K. M., Kumar, N., Ghosh, P., and Kurungot, S., ?Nitrogen-doped graphene with a three-dimensional architecture assisted by carbon nitride tetrapods as an efficient metal-free electrocatalyst for hydrogen evolution?, Chemelectrochem, vol. 4, no. 10, pp. 2643-2652, 2017.

S.  Banerjee and Vanka, K., ?B(C6F5)(3): catalyst or initiator? insights from computational studies into surrogate silicon chemistry?, ACS Catalysis, vol. 8, no. 7, pp. 6163-6176, 2018.

K. C.  Bhamu, Soni, A., and Sahariya, J., ?Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)?, Solar Energy, vol. 162, pp. 336-343, 2018.

J.  Dash, ?Tuning of terahertz resonances of pyridyl benzamide derivatives by electronegative atom substitution?, Journal of Infrared, Millimeter, and Terahertz Waves, vol. 39, no. 7, pp. 636?650, 2018.

R.  Samal, Chakraborty, B., Saxena, M., Late, D. J., and Rout, C. Sekhar, ?Facile production of mesoporous WO3-rGO hybrids for high-performance supercapacitor electrodes: an experimental and computational study?, ACS Sustainable Chemistry & Engineering, vol. 7, no. 2, pp. 2350-2359, 2019.

S.  Ratha, ?VSe2-reduced graphene oxide as efficient cathode material for field emission?, Journal of Physics and Chemistry of Solids , vol. 128, pp. 384-390, 2019.

A.  Soni, Bhamu, K. C., and Sahariya, J., ?Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation?, Journal of Alloys and Compounds, vol. 817, p. 152758, 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.

S. Ranjan Dash, Das, T., and Vanka, K., ?Insights into chemical reactions at the beginning of the universe: from HeH+ to H-3 (+)?, Frontiers in Chemistry, vol. 9, p. 679750, 2021.

B.  Antil, Kumar, L., Ranjan, R., Shenoy, S., Tarafder, K., Gopinath, C. S., and Deka, S., ?One-dimensional multichannel g-C3N4.7 nanostructure realizing an efficient photocatalytic hydrogen evolution reaction and its theoretical investigations?, ACS Applied Energy Materials, vol. 4, no. 4, pp. 3118-3129, 2021.

M.  Sahoo, Babu, P., Singh, C. Pratap, Krishnamurty, S., and Parida, K., ?Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction?, Journal of Alloys and Compounds, vol. 898, p. 162853, 2022.

B. R.  Shivankar, Singh, C. Pratap, and Krishnamurty, S., ?Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study?, Applied Surface Science, vol. 619, p. 156745, 2023.

A.  Rana, Thakare, A., Kumar, N., Mukherjee, B., Torris, A., Das, B., Ogale, S., and Banerjee, A., ?Mitigating dendrite formation on a Zn electrode in aqueous zinc chloride by the competitive surface chemistry of an imidazole additive?, ACS Applied Materials and Interfaces, vol. 15, no. 19, pp. 23093-23103, 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.

P.  Khadilkar, Samudre, N. S., and Krishnamurty, S., ?Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study?, Journal of Energy Storage, vol. 84, 2024.

S.  Banerjee and Vanka, K., ?Role of aromatic alcohol additives on asymmetric organocatalysis reactions: insights from theory?, Chemistry-an asian jounrnal, vol. 19, 2024.

A. M.  Chahande, Maibam, A., Krishnamurty, S., and R. Devi, N., ?Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration?, Particle & Particle Systems Characterization, vol. 41, no. 10, 2024.

S.  Dhaka, Shukla, A., Garima,, Poonia, K., and Kumar, S., ?Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation?, Solid State Communications, vol. 382, p. 115459, 2024.

V. S.  Ajithkumar, Khilari, N., Ghanwat, P. B., Koley, D., and Sen, S. S., ?C=C insertion over N=C=O of allyl isocyanate into the Ge-Si bond of a germylene?, European Journal of Inorganic Chemistry, vol. 28, no. 26, 2025.

R.  Samant, Saraf, D., Adhikari, R. P., Shilkar, O., Raikar, S., Silveira, A., Sawant, M., Sappati, S., Joshi, N., and Desai, A. M., ?Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor?, Journal of Magnetism and Magnetic Materials, vol. 632, p. 173499, 2025.

N. S.  Samudre and Tiwari, R., ?Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation?, Chemical Physics, vol. 595, p. 112682, 2025.

H. S.  Deshmukh, Adole, V. A., A. Frit, A. Paul, Mali, S. N., Yasin, H. Khader Ahm, Patil, B. N., Janani, S., and Jagdale, B. S., ?Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents?, Scientific Reports, vol. 15, no. 1, p. 42206, 2025.

G. Narayan Tumulu, Datar, S., Shelke, A., Swain, G., Ajithkumar, T. G., Thirumalaiswamy, R., Mohan, O., and Mahajani, S. M., ?Effect of sulfonation density on acid strength in ion exchange resins: Insights from solid-state NMR and density functional theory?, Molecular Catalysis, vol. 593, p. 115794, 2026.

S.  Enumula, Shaikh, J., Shaikh, A., Sheikh, K. N., Tambe, P., Lande, D. N., Gejji, S. P., Shaligram, P., Gonnade, R., Bhadbhade, M., and Ahmed, K., ?Structural characterisation, anticancer properties, and BSA binding of 2,6-dipyrazinylpyridines: Insights from experiment and theory?, Journal of Molecular Structure, vol. 1351, p. 144225, 2026.