H. Sekhar De, Krishnamurty, S., and Pal, S., ?Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters?, Journal of Physical Chemistry C, vol. 113, no. 17, pp. 7101-7106, 2009.

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.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study?, Journal of Molecular Catalysis A-Chemical, vol. 329, no. 1-2, pp. 36-43, 2010.

H. Sekhar De, Krishnamurty, S., and Pal, S., ?Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors?, Journal of Physical Chemistry C, vol. 114, no. 14, pp. 6690-6703, 2010.

H. Sekhar De, Krishnamurty, S., Mishra, D., and Pal, S., ?Finite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 35, pp. 17278-17285, 2011.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.

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.

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.

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.

S.  Das, Pal, S., and Krishnamurty, S., ?Understanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption?, Journal of Physical Chemistry A, vol. 117, no. 36, pp. 8691-8702, 2013.

K.  Ghatak, Sengupta, T., Krishnamurty, S., and Pal, S., ?Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation?, Theoretical Chemistry Accounts , vol. 134, no. 1, p. 1597, 2014.

S.  Das, Pal, S., and Krishnamurty, S., ?Dinitrogen activation by silicon and phosphorus doped aluminum clusters?, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Effect of silicon doping on the reactivity and catalytic activity of gold clusters?, Journal of Physical Chemistry C, vol. 118, no. 14, pp. 7501-7507, 2014.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters?, Journal of Physical Chemistry C, vol. 120, no. 35, pp. 19636-19641, 2016.

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.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Endohedrally doped gold nanocages: efficient catalysts for O-2 activation and CO oxidation?, Physical Chemistry Chemical Physics, vol. 18, no. 10, pp. 7068-7074, 2016.

D.  Kumar, Pal, S., and Krishnamurty, S., ?N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support?, Physical Chemistry Chemical Physics, vol. 18, no. 40, pp. 27721-27727, 2016.

D.  Kumar, Krishnamurty, S., and Pal, S., ?Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters?, Journal of Physical Chemistry C, vol. 121, no. 47, pp. 26493-26498, 2017.

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

D.  Kumar, Govindaraja, T., Krishnamurty, S., Kaliaperumal, S., and Pal, S., ?Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study?, Physical Chemistry Chemical Physics , vol. 20, no. 41, pp. 26506-26512, 2018.

A.  Maibam, Govindaraja, T., Selvaraj, K., and Krishnamurty, S., ?Dinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena?, Journal of Physical Chemistry C, vol. 123, no. 45, pp. 27492-27500, 2019.

S.  Karuppiah, Kalimuthu, B., Nazrulla, M. Azeezulla, Krishnamurty, S., and Nallathamby, K., ?Effective polysulfide trapping polar interlayer for high rate Li-S batteries?, Journal of Materials Chemistry A, vol. 7, no. 16, pp. 10067-10076, 2019.

M. Ahmad Dar and Krishnamurty, S., ?Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster?, Acs Omega, vol. 4, no. 7, pp. 12687-12695, 2019.

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.

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.

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. Kumar Singh, Maibam, A., Javaregowda, B. H., Bisht, R., Kudlu, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Unsymmetrical squaraine dyes for dye-sensitized solar cells: position of the anchoring group controls the orientation and self-assembly of sensitizers on the TiO2 surface and modulates its flat band potential?, Journal of Physical Chemistry C, vol. 124, no. 34, pp. 18436-18451, 2020.

K. Chandran Ranjeesh, George, L., Maibam, A., Krishnamurty, S., and Babu, S. Santhosh, ?Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters?, ChemCatChem, vol. 13, no. 7, pp. 1717-1721, 2021.

A.  Maibam, Krishnamurty, S., and Dar, M. Ahmad, ?Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C?, Materials Advances, no. 1, 2021.

A.  Maibam, Das, S. Kumar, Samal, P. Paramita, and Krishnamurty, S., ?Enhanced photocatalytic properties of a chemically modified blue phosphorene?, RSC Advances , vol. 11, no. 22, pp. 13348-13358, 2021.

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.

T. Govindaraj Senthamaraikannan, Krishnamurty, S., and Kaliaperumal, S., ?Graphene-based frustrated Lewis pairs as bifunctional catalysts for CO2 reduction via the dissociative chemisorption of molecular H-2: a periodic density functional perspective?, New Journal of Chemistry, vol. 45, no. 22, pp. 9959-9966, 2021.

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.

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.

S. B.  Ankade, Samal, P. Paramita, Soni, V., Gonnade, R. G., Krishnamurty, S., and Punji, B., ?Ni(II)-catalyzed intramolecular C-H/C-H oxidative coupling: an efficient route to functionalized cycloindolones and indenoindolones?, ACS Catalysis, vol. 11, no. 19, pp. 12384-12393, 2021.

A.  Maibam and Krishnamurty, S., ?Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors?, Journal of Colloid and Interface Science, vol. 600, pp. 480-491, 2021.

T. Govindaraj Senthamaraikannan, Kaliaperumal, S., and Krishnamurty, S., ?Role of chemical structure of support in enhancing the catalytic activity of a single atom catalyst toward NRR: a computational study?, Frontiers in Chemistry, vol. 9, 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.

C. Pratap Singh, Samal, P. Paramita, and Krishnamurty, S., ?Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study?, Theoretical Chemistry Accounts, vol. 140, no. 9, p. 132, 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.

A.  Hassan, Anis, I., Shafi, S., Assad, A., Rasool, A., Khanam, R., Bhat, G. Ahmad, Krishnamurty, S., and Dar, M. Ahmad, ?First-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer?, ACS Applied Nano Materials, vol. 5, no. 10, pp. 15409-15417, 2022.

P. Paramita Samal, Dekshinamoorthy, A., Arunachalam, S., Vijayaraghavan, S., and Krishnamurty, S., ?Free base phthalocyanine coating as a superior corrosion inhibitor for copper surfaces: a combined experimental and theoretical study?, Colloids and Surfaces A-Physicochemical and Engineering Aspects, vol. 648, p. 129138, 2022.

S.  Roy, Krishnamurty, S., and Schoefberger, W., ?From ``Cosmic Cooking'' to chemistry of the future: a collective dialogue on chemistry as a tribute to Prof. Sourav Pal.?, Frontiers in Chemistry, vol. 10, p. 908165, 2022.

M. A.  Shaikh, Samal, P. Paramita, Ubale, A. S., Krishnamurty, S., and Gnanaprakasam, B., ?Lewis acid-catalyzed chemodivergent and regiospecific reaction of phenols with quaternary peroxyoxindoles?, Journal of Organic Chemistry, vol. 87, no. 21, pp. 14155-14167, 2022.

A. H.  Maneri, Singh, C. Pratap, Kumar, R., Maibam, A., and Krishnamurty, S., ?Mapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters?, ACS Omega, vol. 7, no. 7, pp. 6167-6173, 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.

C. Pratap Singh and Krishnamurty, S., ?Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective?, International Journal of Hydrogen Energy, vol. 47, no. 87, pp. 36873-36885, 2022.

A.  Rasool, Anis, I., Dixit, M., Maibam, A., Hassan, A., Krishnamurty, S., and Dar, M. Ahmad, ?Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation?, Catalysis Science & Technology, vol. 12, no. 1, pp. 310-319, 2022.

S.  Barik, Kharabe, G. Pandurang, Illathvalappil, R., Singh, C. Pratap, Kanheerampockil, F., Walko, P. S., Bhat, S. K., R. Devi, N., Vinod, C. P., Krishnamurty, S., and Kurungot, S., ?Active site engineering and theoretical aspects of ``Superhydrophilic'' nanostructure array enabling efficient overall water electrolysis?, Small, vol. 19, no. 50, 2023.

T. Singh Verma, Samal, P. Paramita, Selvaraj, K., and Krishnamurty, S., ?Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study?, ChemPhysChem, vol. 24, no. 12, 2023.

N.  Mohanta, Samal, P. Paramita, Pandey, A. M., Mondal, S., Krishnamurty, S., and Gnanaprakasam, B., ?Catalyst-assisted selective vinylation and methylallylation of a quaternary carbon center using tert-butyl acetate?, Journal of Organic Chemistry, vol. 88, no. 14, pp. 9686-9703, 2023.

P.  Patil, Maibam, A., Sangale, S. S., Mann, D. Singh, Lee, H. - J., Krishnamurty, S., Kwon, S. - N., and Na, S. - I., ?Chemical bridge-mediated heterojunction electron transport layers enable efficient and stable perovskite solar cells?, ACS Applied Materials and Interfaces, vol. 15, no. 24, pp. 29597-29608, 2023.

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. P.  Jadhav, Singh, A. Kumar, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?D-A-D-based unsymmetrical thiosquaraine dye for the dye-sensitized solar cells(dagger)?, Photochemistry and Photobiology, vol. 99, no. 2, pp. 529-537, 2023.

A.  Maibam, Krishnamurty, S., and BabaRao, R., ?Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters?, Applied Surface Science, vol. 623, p. 157024, 2023.

P. Paramita Samal, Singh, C. Pratap, and Krishnamurty, S., ?Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations?, Applied Surface Science, vol. 614, p. 156066, 2023.

N.  Mohanta, Samal, P. P., Krishnamurty, S., and Gnanaprakasam, B., ?FeCl2-catalyzed rearrangement of aryl peroxyoxindole into 1,3-benzooxazin-4-One?, Advanced Synthesis & Catalysis, vol. 365, pp. 515-521, 2023.

A.  Shukla, Sharma, G., and Krishnamurty, S., ?Functionalized Mo2BX2 (X = H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase?, Applied Surface Science, vol. 615, p. 156299, 2023.

A.  Patrike, Karbhal, I., Wasnik, K., Torris, A., Maibam, A., Krishnamurty, S., and , ?High rate, high temperature, dendrite free plating/stripping of Li in 3-dimensional honeycomb boron carbon nitride to realize an ultrastable lithium metal anode?, Journal of Energy Storage, vol. 68, p. 107547, 2023.

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.

M.  Prabu, Manikandan, M., Samal, P. Paramita, Gurrala, L. Prasad, Mekala, S. Prasad, Archana, R., Nayak, C., Bhattacharyya, D., Jha, S. N., Krishnamurty, S., and Raja, T., ?MnXWO4 nanostructure-based catalysts for single-step oxidation of cyclohexane and methane to oxygenates?, ACS Applied Nano Materials, vol. 6, no. 9, pp. 7245-7258, 2023.

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.

N.  Singh, Putla, S. Babu, Singh, C. Pratap, Kalbande, P. Narayan, Choudhary, P., Krishnamurty, S., Krishnan, V., Bhatte, K., and Sudarsanam, P., ?Shape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs?, ACS Applied Nano Materials, vol. 6, no. 24, pp. 23442-23453, 2023.

I. S.  Nawghare, Singh, A. Kumar, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Steric and electronic effect in unsymmetrical squaraine dyes for dye-sensitized solar cells?, Journal of physical chemistry C , vol. 127, pp. 22473-22488, 2023.

A.  Dekshinamoorthy, Samal, P. Paramita, Krishnamurty, S., Khatri, P. K., Jain, S. Lata, Ray, A., and Vijayaraghavan, S., ?Sulfonated zinc phthalocyanine coating as an efficient and ecofriendly corrosion inhibitor for copper surfaces: an in silico led design and its experimental validation?, Langmuir, vol. 39, no. 48, pp. 17295-17307, 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.

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.

S. Suresh Deshmukh, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Visible-light-active unsymmetrical squaraine dyes with pyridyl anchoring groups for dye-sensitized solar cells?, Langmuir, vol. 40, no. 1, pp. 251-263, 2023.

A. P.  Jadhav, Singh, A. Kumar, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Aniline and indoline donors based far-red active unsymmetrical squaraine dyes for dye sensitized solar cells?, Chemphotochem, vol. 8, no. 2, 2024.

S.  Barik, Kharabe, G. Pandurang, Samal, P. Paramita, Urkude, R. R., Kumar, S., Yoyakki, A., Vinod, C. P., Krishnamurty, S., and Kurungot, S., ?Breaking the Pt electron symmetry and OH spillover towards ptir active center for performance modulation in direct ammonia fuel cell?, Small, vol. 20, no. 49, 2024.

T. Singh Verma, Dar, A. Hassan, Dar, M. Ahmad, Selvaraj, K., and Krishnamurty, S., ?Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction?, Inter., vol. 58, pp. 1345-1358, 2024.

P. Paramita Samal and Krishnamurty, S., ?First-principles simulation of active site selectivity for CO2 and H2 adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ zeolites?, Journal of Physical Chemistry C, vol. 128, no. 51, pp. 21659-21671, 2024.

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.

K.  Gopalsamy, Singh, C. Pratap, Krishnamurty, S., and BabaRao, R., ?Metal-organic frameworks for enhanced hydrogen generation from syngas: a density functional theory approach?, CHEMPLUSCHEM, vol. 89, 2024.

H. J.  Bharathkumar, Shivankar, B. R., Krishnamurty, S., Chen, D., Caruso, R. A., and Krishnamoorthy, K., ?Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis?, CATALYSIS SCIENCE & TECHNOLOGY, vol. 14, no. 12, pp. 3416-3423, 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.

K.  Asokan, Bhagyasree, T. M., Devasia, G., Krishnamurty, S., Solim, S., Rueda, L., Al-Mohannadi, D. M., Al-Hashimi, M., Kakosimos, K., and Babu, S. Santhosh, ?Scalable approach using a gC3N4 -covalent organic framework hybrid catalyst towards sustainable hydrogen production from seawater and wastewater?, CHEMICAL SCIENCE, vol. 15, no. 33, pp. 13381-13388, 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.

A.  Maibam, Orhan, I. B., Krishnamurty, S., Russo, S. P., and BabaRao, R., ?Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs?, ACS Applied Materials and Interfaces, vol. 16, no. 7, pp. 8707-8716, 2024.

A.  Kumar, Bhatt, S., Samal, P. Paramita, Krishnamurty, S., and Jain, S. L., ?Synergistic combination of ZnCl2/Cu-BTC MOF for the photocatalytic oxidative deamination of benzylamines using CO2 under visible-light irradiation?, ACS Applied Engineering Materials, vol. 2, no. 8, pp. 2095?2101, 2024.

B. H.  Javaregowda, Kargude, R., Birajdar, S., Shivankar, B., Krishnamurty, S., Jones, L. A., Caruso, R. A., and Krishnamoorthy, K., ?Synergistic effect of lactam and pyridine nitrogen on polysulfide chemisorption and electrocatalysis in lithium sulfur batteries?, ACS APPLIED MATERIALS & INTERFACES, vol. 16, pp. 42059-42068, 2024.

K. Balaso Ingole, Deshmukh, S. Suresh, Verma, T. Singh, Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells?, ACS Applied Energy Materials, vol. 7, no. 18, pp. 7982-7991, 2024.

P. S.  Badekar, Deo, H. S., Varma, M. E., Kulkarni, P. P., Maibam, A., Krishnamurty, S., and Kumbhar, A. A., ?`Turning on' to glutathione: a rhodamine-based fluorescent chemodosimeter with nanomolar sensitivity?, ChemistrySelect, vol. 9, no. 37, p. e202402943, 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.

T. R.  Yadav, Shrotri, A. R., Kate, P. N., Devasia, G., Niphadkar, P. S., Mali, N. A., Krishnamurty, S., Bokade, V. V., and Nandanwar, S. U., ?Binderless low silica X zeolite for methane separation from binary CO2/CH4 biogas stream: A comprehensive experimental and computational study?, Journal of Industrial and Engineering Chemistry, vol. 149, pp. 705-719, 2025.

S.  Amin, Krishnamurty, S., and Dar, M. Ahmad, ?Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering?, Sustainable Energy & Fuels, vol. 9, no. 20, 2025.

R.  Jain, Shivankar, B. R., Krishnamurty, S., Al-Khateeb, L. A., Sheetal, S., and Alharthi, S., ?Clove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: a white analytical toxicology (WAT) approach?, Sustainable Chemistry and Pharmacy, vol. 45, p. 102010, 2025.

V.  Kumar, Javaregowda, B. H., Devasia, G., Narayanan, A., Krishnamurty, S., Krishnamoorthy, K., and Babu, S. Santhosh, ?Diamondoid all-carbon porous aromatic framework host for lithium-sulfur batteries?, Small, vol. 21, no. 23, p. 2500388, 2025.

A. P.  Jadhav, Singh, A. Kumar, Shivankar, B. R., Siby, J., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Effect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells?, ACS Applied Energy Materials, vol. 8, no. 8, pp. 5017-5030, 2025.

T. Singh Verma, Selvaraj, K., and Krishnamurty, S., ?Effect of doping on electrocatalytic dehydrogenation and hydrogenation of methyl decalin-methyl naphthalene system?, Journal of Physical Chemistry C, vol. 129, no. 5, pp. 2367-2380, 2025.

G.  Devasia, Nandanwar, S. U., and Krishnamurty, S., ?Evaluating the preferential adsorption of N2 from a binary mixture of N2/O2 on extra-framework cations of zeolites: a computational and experimental study?, Physical Chemistry Chemical Physics, vol. 27, no. 15, pp. 7846-7857, 2025.

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.

N. S.  Samudre and Krishnamurty, S., ?Graphitic carbon nitride supported boron quantum dots: a transition metal free alternative for di-nitrogen to ammonia reaction?, CHEMPHYSCHEM, vol. 26, no. 6, 2025.

M. U.  Singh, Jadhav, S. D., Shivankar, B. R., Pandikassala, A., Kumar, Y., Krishnamurty, S., Vinod, C. P., and Kurungot, S., ?Hot injection assisted electronically modulated twin and grain boundary rich sub-2 nm pt3co alloy resistant to phosphate ion for PEMFCs?, Small, vol. 21, no. 20, 2025.

S. K.  Verma, Samal, P. Paramita, Pradhan, C., Pandey, D. K., Krishnamurty, S., and Punji, B., ?Hybrid pincer (PNN)Ni(II) complex catalyzed selective C-H alkylation of pyridones using unactivated alkyl chlorides?, ACS Catalysis, vol. 15, no. 4, pp. 2987-2999, 2025.

G. Pandurang Kharabe, Verma, T., Barik, S., Urkude, R. R., Ayasha, N., Ghosh, B., Krishnamurty, S., and Kurungot, S., ?Hydrogel electrolyte-mediated in situ Zn-anode modification and the Ru-RuO2/NGr-coated cathode for high-performance solid-state rechargeable Zn-air batteries?, ACS Applied Materials & Interfaces, vol. 17, no. 2, pp. 3188-3204, 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.

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.

R.  Kargude, Srinivasalu, H. Haran, Devasia, G., Krishnamurty, S., and Krishnamoorthy, K., ?Long cycling stability imparted to li-ion batteries by conjugated polymers with low dihedral angles and high electron density on functional groups?, ACS Applied Polymer Materials, vol. 7, no. 12, pp. 7719-7728, 2025.

T. Singh Verma, R. Devi, N., and Krishnamurty, S., ?Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane?, Fuel, vol. 381, p. 133674, 2025.

C.  Pradhan, Dubey, S., Samal, P. Paramita, Krishnamurty, S., and Punji, B., ?syn-Selective hydrosilylation and hydroboration of alkynes at room temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex?, Catalysis Science & Technology, vol. 15, no. 22, pp. 6716-6725, 2025.

A. K.  Das, Yadav, P., Verma, T. S., Marulasiddappa, T., Krishnamurty, S., and Shelke, M. V., ?Unlocking enhanced redox dynamics: the power of a bifunctional catalytic zinc phosphide interface in full cell and pouch lithium-sulfur batteries?, ACS Applied Materials & Interfaces, vol. 17, pp. 7657-7669, 2025.

P. Paramita Samal, Berger, F., Krishnamurty, S., and Sauer, J., ?CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks?, Physical Chemistry Chemical Physics, vol. 28, no. 8, pp. 5161-5174, 2026.

M. P. K.  Anees, Iniyan, S., Singh, C. Pratap, Kathiresan, M., Krishnamurty, S., and Mal, S. Sankar, ?Dual-functional phosphomolybdic acid-polypyrrole-ionic liquid nanocomposites for energy storage and hydrogen evolution: experimental and theoretical studies?, Dalton Transactions, vol. 55, no. 3, pp. 1455-1472, 2026.

M.  Kurian, Amin, S., Pandikassala, A., Manoj, M., Vijayan, J., Krishnamurty, S., and Kurungot, S., ?Elucidating the oxygen electrocatalytic activity of chromium cobalt spinel oxide supported over the spherical carbon for rechargeable zinc-air batteries?, Batteries & Supercaps, vol. 9, no. 6, p. e70336, 2026.

C.  Thanasekar, Javaregowda, B. H., Veer, S. Dnyaneshwa, Devasia, G., Krishnamurty, S., Krishnamoorthy, K., and Babu, S. Santhosh, ?Orthogonally Engineered Redox-Active Polyimide-Carbon Nanotube Hybrids for Long-Life Lithium-Ion Battery Cathode?, Small, vol. 22, no. 3, 2026.

P. Pandinhare Puthiyaveetil, Kurian, R. Maria, Samudre, N. S., Balasubramanian, R., Torris, A., Pockil, F. Kanheeram, Bhat, S., Ajithkumar, T. G., Krishnamurty, S., and Kurungot, S., ?Self-healing hydrogel electrolyte enabled by dynamic polar covalent and noncovalent interactions for high-performance rechargeable zinc-metal batteries: a leap toward sustainable energy storage?, Advanced Energy Materials, vol. 16, no. 2, 2026.

N. S.  Samudre, Samal, P. Paramita, and Krishnamurty, S., ?Silico imine-based ligand engineering of CALF-20 for electrocatalytic ammonia production?, ACS Sustainable Chemistry & Engineering, vol. 14, no. 15, pp. 7217-7228, 2026.