P.  Ganguly, Kulkarni, B. S., and Pal, S., ?Bond length variations: electron number profiles and transferable atomic sizes?, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.

R.  Kar and Pal, S., ?Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach?, International Journal of Quantum Chemistry, vol. 110, no. 9, pp. 1642-1647, 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. V.  Shedge, Joshi, S. P., and Pal, S., ?Behaviour of density functional theory for electric response properties at distorted geometries of molecules?, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.

B. P.  Gurale, Vanka, K., and Shashidhar, M. S., ?Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism?, Carbohydrate Research, vol. 351, pp. 26-34, 2012.

U. D.  Phalgune, Vanka, K., and Rajamohanan, P. R., ?GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives?, Magnetic Resonance in Chemistry, vol. 51, no. 12, pp. 767-774, 2013.

B. S.  Kulkarni, Mishra, D., and Pal, S., ?Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study?, Journal of Chemical Sciences, vol. 125, no. 5, pp. 1247-1258, 2013.

L.  Kathawate, Gejji, S. P., Yeole, S. D., Verma, P. L., Puranik, V. G., and Salunke-Gawali, S., ?First naphthosemiquinone complex of K+ with vitamin K3 analog: experiment and density functional theory?, Journal of Molecular Structure, vol. 1088, pp. 56-63, 2015.

A. Kalam Biswas, Barik, S., Das, A., and Ganguly, B., ?Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study?, Journal of Molecular Modeling, vol. 22, no. 6, p. 121, 2016.

S.  Debnath, Singh, S., Bedi, A., Krishnamoorthy, K., and Zade, S. S., ?Site-selective synthesis and characterization of BODIPY-acetylene copolymers and their transistor properties?, Journal of Polymer Science Part A-Polymer Chemistry, vol. 54, no. 13, pp. 1978-1986, 2016.

A.  Patil, Lande, D. N., Nalkar, A., Gejji, S. P.  (, Chakrovorty, D., Gonnade, R., Moniz, T., Rangel, M., Pereira, E., and Salunke-Gawali, S., ?Binding selectivity of vitamin K3 based chemosensors towards nickel(II) and copper(II) metal ions?, Journal of molecular Structure, vol. 1143, 2017.

N. V.  Rathod, ?Novel interaction study of Th(IV) and Zr(IV) with 4-sulfonatocalix[6]arene: experimental and theoretical investigation?, Polyhedron, vol. 137, p. 137, 2017.

M.  Usman, Arjmand, F., Khan, R. Ahmad, Alsalme, A., Ahmad, M., Bishwas, M. Sen, and Tabassum, S., ?Tetranuclear cubane Cu4O4 complexes as prospective anticancer agents: Design, synthesis, structural elucidation, magnetism, computational and cytotoxicity studies?, Inorganic Chimica Acta, vol. 473, pp. 121-132, 2018.

B.  Samanta, Sengupta, T., and Pal, S., ?Aluminum cluster for CO and O-2 adsorption?, Journal of Molecular Modeling, vol. 25, no. 1, p. 2, 2019.

N.  Kenge, Pitale, S., and Joshi, K., ?Nature of electrophilic oxygen: insights from periodic density functional theory investigations?, Surface Science, vol. 679, pp. 188-195, 2019.

M. R.  Maliyappa, Keshavayya, J., Mallikarjuna, N. M., P. Krishna, M., Shivakumara, N., Sandeep, T., Sailaja, K., and Nazrulla, M. Azeezulla, ?Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes?, Journal of Molecular Structure, vol. 1179, pp. 630-641, 2019.

S.  Yadav, Kumar, R., K. Raj, V., Yadav, P., Vanka, K., and Sen, S. S., ?Amidinato germylene-zinc complexes: synthesis, bonding, and reactivity?, Chemistry-An Asian Journal, vol. 15, no. 19, pp. 3116-3121, 2020.

S.  Mehta, Agarwal, S., Kenge, N., Mekala, S. Prasad, Patil, V., Raja, T., and Joshi, K., ?Mixed metal oxide: a new class of catalyst for methanol activation?, Applied Surface Science, vol. 534, p. 147449, 2020.

A.  Verma, Gahlyan, P., Bawa, R., Dash, S. Ranjan, Prasad, A. K., and Kumar, R., ?Glycerol-triazole conjugated rhodamine as colorimetric and fluorimetric sensor for Cu2+?, ChemistrySelect, vol. 6, no. 34, pp. 9288-9292, 2021.

V.  K. Raj, Kumawat, J., Dhamaniya, S., Subaramanian, M., Balaraman, E., Gupta, V. Kumar, Vanka, K., and Grubbs, R. H., ?Insights into the nature of self-extinguishing external donors for ziegler-natta catalysis: a combined experimental and DFT study?, ChemCatChem, vol. 13, no. 2, pp. 674-681, 2021.

T. Sartaj Khan, Singh, D., Samal, P. Paramita, Krishnamurty, S., and Dhepe, P. Laxmikant, ?Mechanistic investigations on the catalytic transfer hydrogenation of lignin-derived monomers over Ru catalysts: theoretical and kinetic studies?, ACS Sustainable Chemistry & Engineering, vol. 9, no. 42, pp. 14040-14050, 2021.

P. Paramita Samal, Poonam,, and Krishnamurty, S., ?Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene?, vol. 566, p. 150586, 2021.

M. Kumar Bisai, Das, T., Vanka, K., Gonnade, R. G., and Sen, S. S., ?Unsymmetrical sp(2)-sp(3) disilenes?, Angewandte Chemie-International Edition, vol. 60, no. 38, pp. 20706-20710, 2021.

A.  Maibam, BabaRao, R., and Krishnamurty, S. A., ?Doped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study?, Applied Surface Science, vol. 602, p. 154401, 2022.

S.  Mehta and Joshi, K., ?From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study?, Applied Surface Science, vol. 602, p. 154150, 2022.

S.  Agarwal and Joshi, K., ?Looking beyond adsorption energies to understand interactions at surface using machine learning?, ChemistrySelect, vol. 7, no. 39, p. e202202414, 2022.

A.  Mukherjee, Singh, R., Mane, K. D., and Das, G. Kanti, ?Regioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study?, Journal of Organometallic Chemistry, vol. 957, p. 122179, 2022.

A.  Nair, Kenge, N., and Joshi, K., ?Role of facet in the competitive pathway of ethylene epoxidation?, Surface Science, vol. 716, p. 121954, 2022.

S. B.  Nikam, Singh, C. Pratap, Krishnamurty, S., and Asha, S. K., ?Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization?, European Polymer Journal, vol. 181, p. 111676, 2022.

S.  Mehta and Joshi, K., ?Electronic fingerprints for diverse interactions of methanol with various Zn-based systems?, Surface Science, vol. 736, p. 122350, 2023.

G.  Kundu, Dash, S. Ranjan, Kumar, R., Vanka, K., Ghosh, A., and Sen, S. S., ?Enhancing diradical character of chichibabin's hydrocarbon through fluoride substitution?, ChemPlusChem, vol. 88, no. 8, p. e202300273, 2023.

A.  Bajpai, Mehta, S., Joshi, K., and Kumar, S., ?Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction?, International Journal of Hydrogen Energy, vol. 48, no. 63, pp. 24328-24341, 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.

B.  Lal, Kumar, S., Tittal, R. Kumar, Singh, G., Singh, J., Ghule, V. D., Mathpati, R. S., and Sabane, J. K., ?4-aminoantipyrine linked bis-1,2,3-triazole based probes for Cu(II) sensing?, Journal of Molecular Structure , vol. 1297, 2024.

M. H.  Shaikh, V. Ramekar, R., Jawoor, S., Dash, S. R., Birajadar, R. S., Pawal, S. B., Thenmani, N., Vanka, K., and Chikkali, S. H., ?Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization?, Journal of Macromolecular Science Part A-Pure and Applied Chemistry, 2024.

K.  Thakkar and Joshi, K., ?Exploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation?, Molecular Catalysis , vol. 556, 2024.

S.  Mehta, Kasabe, M., Umbarkar, S. B., and Joshi, K., ?From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions?, Applied Surface Science, vol. 669, p. 160527, 2024.

P. Pandinhare Puthiyaveetil, Nair, A., Dilwale, S., Kurian, M., Joshi, K., and Kurungot, S., ?Insights on prussian blue analogue cathode material engineered with polypyrrole surface protection layer for aqueous rechargeable zinc metal battery?, Small, 2024.

K.  Thakkar and Joshi, K., ?Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation?, Journal of Molecular Graphics and Modelling , vol. 126, 2024.

A.  Nair and Joshi, K., ?What leads to direct epoxidation? an exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)?, Computational Materials Science , vol. 239, 2024.

A.  M. Chandran, Dutta, P., Singh, P., Singh, A. K., and Prasad, B. L. V., ?Design and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach?, Advanced Functional Materials, vol. 35, no. 17, 2025.

G.  Porwal, Dandekar, P., Gorai, T., Khan, T. Suvra, M. Haider, A., Gupta, S., and Vinod, C. P., ?Facet dependence for solvent-modulated proton-coupled electron transfer in furfural acetalization on Pd nanostructures?, Chemical Engineering Journal, vol. 514, p. 163159, 2025.

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.

G.  Nuralieva, Alieva, M., Torambetov, B., Leslee, D. Britto Chr, Senthilkumar, B., Kaur, S., Dabke, N. B., Vanka, K., Ashurov, J., Kadirova, S., and Gonnade, R. G., ?Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole?, Journal of Molecular Structure, vol. 1338, p. 142274, 2025.