A.  Susan, Kibey, A., Kaware, V., and Joshi, K., ?Correlation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: an ab initio study?, Journal of Chemical Physics, vol. 138, no. 1, p. 014303, 2013.

S.  Ray, Dash, J., Nallappan, K., Kaware, V., Basutkar, N., Ambade, A., Joshi, K., and Pesala, B., ?Design and engineering of organic molecules for customizable terahertz tags?, Terahertz, RF, Millimeter, and Submillimeter-Wave Technology and Applications VII, vol. 8985. SPIE-Int Soc Optical Engineering, 1000 20th ST, PO Box 10, Bellingham, WA 98227-0010 USA, San Francisco, CA, p. Article Number: UNSP 89850P, 2014.

A.  Susan and Joshi, K., ?Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters?, Journal of Chemical Physics, vol. 140, no. 15, p. 154307, 2014.

V.  Kaware and Joshi, K., ?Scaling up the shape: a novel growth pattern of gallium clusters?, Journal of Chemical Physics, vol. 141, no. 5, p. Article No. 054308, 2014.

A.  Susan, Kaware, V., and Joshi, K., ?Multifaceted thermodynamics of Pb-n (n=16-24) clusters: a case study?, Journal of Physical Chemistry C, vol. 119, no. 41, pp. 23698-23707, 2015.

V.  Kaware and Joshi, K., ?Partial ionic bonding in homogeneous sodium clusters?, Condensed Matter Physics, 2015.

S. R.  Suryawanshi, Kaware, V., Chakravarty, D., Walke, P. S., More, M. A., Joshi, K., Rout, C. Sekhar, and Late, D. J., ?Pt-nanoparticle functionalized carbon nano-onions for ultra-high energy supercapacitors and enhanced field emission behaviour?, RSC Advances, vol. 5, no. 99, pp. 80990-80997, 2015.

J.  Dash, Ray, S., Nallappan, K., Kaware, V., Basutkar, N. B., Gonnade, R. G., Ambade, A. V., Joshi, K., and Pesala, B., ?Terahertz spectroscopy and solid-state density functional theory calculations of cyanobenzaldehyde isomers?, Journal of Physical Chemistry A, vol. 119, no. 29, pp. 7991-7999, 2015.

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.

P. K.  Dwivedi, Nair, A., Mehare, R. S., Chaturvedi, V., Joshi, K., and V. Shelke, M., ?Agro-waste extracted cellulose supported silver phosphate nanostructures as a green photocatalyst for improved photodegradation of RhB dye and industrial fertilizer effluents?, Nanoscale Advances, vol. 2, no. 7, pp. 2870-2884, 2020.

P. K.  Dwivedi, Nair, A., Mehare, R. S., Chaturvedi, V., Joshi, K., and , ?Experimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteries?, Nanoscale Advances, vol. 2, no. 7, pp. 2914-2924, 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.

S.  Agarwal, Mehta, S., and Joshi, K., ?Understanding the ML black box with simple descriptors to predict cluster-adsorbate interaction energy?, New Journal of Chemistry, vol. 44, no. 20, pp. 8545-8553, 2020.

S.  Kochrekar, Kalekar, A., Mehta, S., Damlin, P., Salomaki, M., Granroth, S., Meltola, N., Joshi, K., and Kvarnstrom, C., ?Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2?, RSC Advances, vol. 11, no. 32, pp. 19844-19855, 2021.

R.  Modee, Agarwal, S., Verma, A., Joshi, K., and U. Priyakumar, D., ?DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers?, Physical Chemistry Chemical Physics, vol. 23, no. 38, pp. 21995-22003, 2021.

S. B.  Dalavi, Agarwal, S., Deshpande, P., Joshi, K., and Prasad, B. L. V., ?Disordered but efficient: understanding the role of structure and composition of the Co-Pt alloy on the electrocatalytic methanol oxidation reaction?, Journal of Physical Chemistry C , vol. 125, no. 14, pp. 7611-7624, 2021.

M.  Bhati, Dhumal, J., and Joshi, K., ?Lowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations?, New Journal of Chemistry, vol. 46, no. 1, pp. 70-74, 2021.

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.

S.  Ghule, Dash, S. Ranjan, Bagchi, S., Joshi, K., and Vanka, K., ?Predicting the redox potentials of phenazine derivatives using DFT-assisted machine learning?, ACS Omega, vol. 7, no. 14, pp. 11742-11755, 2022.

G. Pandurang Kharabe, Manna, N., Nadeema, A., Singh, S. K., Mehta, S., Nair, A., Joshi, K., and Kurungot, S., ?Pseudo-boehmite AlOOH supported NGr composite-based air electrode for mechanically rechargeable Zn-air battery applications?, Journal of Materials Chemistry A, vol. 10, no. 18, pp. 10014-10025, 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.

K. N.  Salgaonkar, Bajpai, H., Mhamane, N. B., Nalajala, N., Chauhan, I., Thakkar, K., Joshi, K., and Gopinath, C. S., ?Baby step in assembling and integrating the components of an artificial photosynthesis device with forced heterojunctions towards improved efficiency?, Journal of Materials Chemistry A, vol. 11, no. 28, pp. 15168-15182, 2023.

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

R.  Modee, Verma, A., Joshi, K., and U. Priyakumar, D., ?MeGen-generation of gallium metal clusters using reinforcement learning?, Machine Learning-Science and Technology, vol. 4, no. 2, p. 025032, 2023.

N.  Ojha, Thakkar, K., Bajpai, A., Joshi, K., and Kumar, S., ?Photoinduced CO2 and N2 reductions on plasmonically enabled gallium oxide?, Journal of Colloid and Interface Science, vol. 629, pp. 654-666, 2023.

G. Pandurang Kharabe, Barik, S., Veeranmaril, S. Kumar, Nair, A., Illathvalappil, R., Yoyakki, A., Joshi, K., Vinod, C. Prabhakara, and Kurungot, S., ?Aluminium, nitrogen-dual-doped reduced graphene oxide Co-existing with cobalt-encapsulated graphitic carbon nanotube as an activity modulated electrocatalyst for oxygen electrocatalyst for oxygen electrochemistry applications?, Small, vol. 20, no. 35, 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.

N.  Wilson, Verma, A., Maharana, P. Ranjan, Sahoo, A. Bhusan, and Joshi, K., ?HyStor: an experimental database of hydrogen storage properties for various metal alloy classes?, International Journal of Hydrogen Energy, vol. 90, pp. 460-469, 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.

V.  Jeyavani, Kondhekar, D., Bhati, M., Dev, S., Joshi, K., R. Devi, N., and Mukherjee, S. Porel, ?Remarkable SO2 and H2S resistant ability on CO oxidation by unique Pd/WO3 3D hollow sphere nanocatalyst: correlating structure-activity relationships on SO2 exposure?, ACS Applied Energy Materials, vol. 7, no. 4, pp. 1476-1487, 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.  Verma, Wilson, N., and Joshi, K., ?Solid state hydrogen storage: Decoding the path through machine learning?, International Journal of Hydrogen Energy , vol. 50, pp. 1518-1528, 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.

C. B.  Nichinde, Bhati, M., Girase, A. S., Patil, B. R., Chaudhari, S. S., Gamidi, R. Krishna, Joshi, K., and Kinage, A. K., ?Equential nitro-michael addition and reductive cyclization cascade reaction for diastereoselective synthesis of multifunctionalized 3,3?-pyrrolidinyl-spirooxindoles?, European Journal of Organic Chemistry, vol. 28, no. 5, 2025.

A.  Verma and Joshi, K., ?MH-PCTpro: a machine learning model for rapid prediction of pressure-composition-temperature (PCT) isotherms?, Iscience, vol. 28, no. 4, p. 112251, 2025.