• Vattenfalls Stipendium

Journal
• Theoretical and experimental study of electroplated - Ni Zn coatings from a non-aqueous electrolyte: effect of additives on the coating's microstructure, texture characteristics and mechanical properties by Guerrero J. M., Sethi S. , Kundu T. K., Das S. , Das K. Surface and Coatings Technology 522 133144- (2026)
• Atomistic-to-Device Understanding of Oxygen Reduction Using Redox-Active Lanthanide-Coupled Carbon Nitride Nanoparticles for Bio-Electrochemical Power Generation in Microbial Fuel Cells by Kuila S.K., Raj R., Gorai D.K., Ghosh D., Pradhan D., Tiwary C.S., Kundu T.K., Ghangrekar M.M., Dubey B.K., Dutta A. Small Methods - (2026)
• Impact of Al-Tl co-doping on the Optoelectronic Properties of ZnO thin film: Experimental and DFT Approach by Kumar A., Gorai D. K., Kumar B. , Kundu T. K., Ahmad M. Materials Chemistry and Physics 341 130908- (2025)
• A Comprehensive Study on Fatigue Strength Prediction of a Broad Range of Steels Using Machine Learning by Quraishy M.S., Kundu T.K. Journal of Materials Engineering and Performance 34 30146-30160 (2025)
• Pressure-driven semiconductor-metal transition in two-dimensional InSiTe3: a DFT study of thermoelectric and optoelectronic properties by Singh A.K., Banik D., Sreeram P.R., Tiwary C.S., Kundu T.K. Computational Materials Science 258 - (2025)
• Enhanced thermoelectric performance of sustainable earth-abundant two-dimensional Galena (PbS) by Singh A.K., Karthik R., Punathil Raman S., Kundu T.K., Tiwary C.S. Journal of Materials Science 60 1348-1360 (2025)
• Enhanced Thermoelectric Performance of Nanostructured 2D Tin Telluride by Singh A.K., Karthik R., Sreeram P.R., Kundu T.K., Tiwary C.S. Small 20 - (2024)
• Unveiling the electronic, optical, and water-splitting properties of rare earth single-atom catalysts supported on graphitic carbon nitride monolayer: A DFT study by Sarkar R., Kundu T.K. International Journal of Hydrogen Energy 95 449-462 (2024)
• Gd3+ Encapsulation on 2D-g-C3N4 Nanostructure for Spintronics and Ultrasound Assisted Photocatalytic Applications: First-Principles and Experimental Studies by Kuila S.K., Gorai D.K., Agarwal S., Sarkar R., Tiwary C.S., Kundu T.K. Small - (2024)
• Giant Stark effect assisted radio frequency energy harvesting using atomically thin earth-abundant iron sulphide (FeS2) by Karthik R., Singh A.K., Das S., Sarkar S., Kundu T.K., Kar S., Sreeram P.R., Tiwary C.S. Journal of Materials Chemistry A - (2024)
• Data-Driven Study on Thermal Shock Resistance Prediction of Copper Alloys by Quraishy M.S., Kundu T.K. Journal of Materials Engineering and Performance - (2024)
• Interfacial Coupling of Gadolinium-2-methylimidazole Metal Organic Framework and 2D-g-C3N4 Nanosheet for Synergistically Enhanced Bifunctional Oxygen Electrocatalysis by Kuila S.K., Ghosh D., Chatterjee R., Pradhan D., Kundu T.K. Energy and Fuels 38 3288-3302 (2024)
• Defect Engineered 2D Graphitic Carbon Nitride for Photochemical, (Bio)Electrochemical, and Microplastic Remediation Advancements by Kuila S.K., Dhanda A., Samal B., Ghangrekar M.M., Dubey B.K., Kundu T.K. ACS ES and T Water 4 4283-4298 (2024)
• Exploring the influence of bis-phosphine ligands on lanthanide complexes: A DFT study by Pati A., Kundu T.K., Pal S. Computational and Theoretical Chemistry 1235 - (2024)
• Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study by Pati A., Kundu T.K., Pal S. Theoretical Chemistry Accounts 143 - (2024)
• Molecular dipole regulated surface potential and ferroelectric characteristics in nanoconfined P(VDF-TrFE) architectures by Mallick Z., Sarkar R., Kundu T.K., Mandal D. Applied Surface Science 646 - (2024)
• Synthesis of TiO2 from the Low-Grade Ilmenite Using the Mechanical Activation and Reductive Pressure Leaching in Low-Concentration H2SO4 by Saida S., Kumar B. , Roy G. G., Chakravarty S. , Kundu T. K. Mining, Metallurgy & Exploration 40 1345-1355 (2023)
• A facile and green synthesis of Mn and P functionalized graphitic carbon nitride nanosheets for spintronics devices and enhanced photocatalytic performance under visible-light by Gorai D. K., Kuila S. K., Oraon A. , Kumar A. , Suthar M. , Mitra R. , Biswas K. , Roy P. , Ahmad M. , Kundu T. K. Journal of Colloid and Interface Science 644 397-414 (2023)
• A green process for the synthesis of porous TiO 2 from ilmenite ore using molten salt alkali decomposition for photocatalytic applications by Saida S., Gorai D. K., Kundu T. K. RSC Sustainability 1 592-598 (2023)
• All-Electrospun, Water-Resistant, Breathable, Wearable, and Stable Metal Halide Perovskite Engineered Electroactive Polymer Textiles for Flexible Piezoelectric Nanogenerator by Mondal B., Sarkar R. , Saini D. , Gupta V. , Kundu T. K., Mandal D. Advanced Materials Technologies 8 2300614- (2023)
• Insight into the effect of Li/P co-doping on the electronic structure and photocatalytic performance of g-C3N4 by the first principle by Gorai D.K., Kuila S.K., Kumar A., Ahmad M.I., Kundu T.K. Applied Surface Science 623 1-15 (2023)
• Energy Harvesting Using High-Strength and Flexible 3D-Printed Cellulose/Hexagonal Boron Nitride Nanosheet Composites by Jayakumar A., Ambekar R. S., Mahapatra P. L., Singh A. K., Kundu T. K., Pr S. , Nair R. R., Tiwary C. S. ACS Applied Nano Materials 6 14278-14288 (2023)
• Energy harvesting using two-dimensional (2D) d-silicates from abundant natural minerals by Mahapatra P.L., Singh A.K., Tromer R., Karthik R., Ambresha M., Costin G., Lahiri B., Kundu T.K., Ajayan P.M., Altman E.I., Galvao D.S., Tiwary C.S. Journal of Materials Chemistry C 11 2098-2106 (2023)
• Energy harvesting using two-dimensional magnesiochromite (MgCr2O4) by Mahapatra P. L., Singh A. K., Tromer R. , Kumbhakar P. , Sinha S. K., Lahiri B. , Kundu T. K., Galvao D. S., Tiwary C. S. Materials Today Nano 23 1-13 (2023)
• Dimensionality effects of g-C3N4 from wettability to solar light assisted self-cleaning and electrocatalytic oxygen evolution reaction by Kuila S. K., Guchhait S. K., Pradhan D. , Kumbhakar P. , Chandra A. , Tiwary C. S., Kundu T. K. Chemosphere 333 1-11 (2023)
• Highly Sensitive Pyroelectric Detector Using Atomically Thin Nanoscale Silicon Ditelluride by R K., R S. P., Singh A. K., Anantharaman M. R., S. A., Sarkar S. , Kundu T. K., Tiwary C. S. ACS Applied Nano Materials 6 10168-10177 (2023)
• Strain induced variations in transport and optical properties of SrVO3: a DFT + U study by Biswas M., Misra D. , Kundu T. K. The European Physical Journal B 96 1-9 (2023)
• Combined density functional theory and molecular dynamics analyses on Lithium/Sodium ion interaction and diffusion in gel polymer electrolytes with poly-vinylidene fluoride scaffold, propylene carbonate/Ionic Liquid solvent, and perchlorate salt by Sarkar R., Kundu T. K. Materials Today Communications 37 1-13 (2023)
• Combined density functional theory and molecular dynamics analyses on Lithium/Sodium ion interaction and diffusion in gel polymer electrolytes with poly-vinylidene fluoride scaffold, propylene carbonate/Ionic Liquid solvent, and perchlorate salt by Sarkar R., Kundu T. K. Materials Today Communications 37 1-13 (2023)
• Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT study by Gorai D. K., Kundu T. K. Journal of Molecular Graphics and Modelling 122 1-11 (2023)
• A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries by Kumar P. P., Agrawal A. , Nayak D. , Biswas K. , Ghosh S. , Kundu T. K. Physical Chemistry Chemical Physics 25 20462-20472 (2023)
• Experimental and DFT investigations on the influence of cetrimonium bromide (CTAB) on surface morphology and anti-tarnishing performance of pulse galvanostatically deposited gold coatings from a cyanide-free electroplating solution by Satpathy B., Quraishy M. , Kundu T. K., Das S. , Das K. Surfaces and Interfaces 40 1-15 (2023)
• Energy Harvesting Using Cotton Fabric Embedded with 2D Hexagonal Boron Nitride by Mahapatra P.L., Singh A.K., Lahiri B., Kundu T.K., Roy A.K., Kumbhakar P., Tiwary C.S. ACS Applied Materials and Interfaces 14 30343-30351 (2022)
• Photon and vibration synergism on planar defects induced 2D-graphitic carbon nitride for ultrafast remediation of dyes and antibiotic ampicillin by Kuila S. K., Kumbhakar P. , Tiwary C. S., Kundu T. K. Journal of Materials Science - (2022)
• Chemisorption of gadolinium ions on 2D-graphitic carbon nitride nanosheet for enhanced solid-state supercapacitor performance by Kuila S. K., Ghorai A. , Midya A. , Tiwary C. S., Kundu T. K. Chemical Physics Letters 796 - (2022)
• Piezo-phototronic effect in highly stable lead-free double perovskite Cs2SnI6-PVDF nanocomposite: Possibility for strain modulated optical sensor by Mallick Z., Saini D., Sarkar R., Kundu T.K., Mandal D. Nano Energy 100 1-11 (2022)
• Platinum-silicon doped graphitic carbon nitride: A first principle calculation by Gorai D. K., Kundu T. K. Physica B: Condensed Matter 627 413547- (2022)
• NO adsorption on the Os, Ir, and Pt embedded tri-s-triazine based graphitic carbon nitride: A DFT study by Gorai D.K., Kundu T.K. Applied Surface Science 590 - (2022)
• PVDF/Ag2CO3 Nanocomposites for Efficient Dye Degradation and Flexible Piezoelectric Mechanical Energy Harvester by Mishra H. K., Sengupta D. , Babu A. , Pirzada B. M., Sarkar R. , Naidu B. S., Kundu T. K., Mandal D. Sustainable Energy & Fuels 1625-1640 (2022)
• Density functional theory-based analyses on selective gas separation by -PVDF-supported ionic liquid membranes by Sarkar R., Kundu T. K. Journal of Molecular Graphics and Modelling 108 108004-108004 (2021)
• First principle study of lithium and phosphorus co-doped graphitic carbon nitride as a nonlinear optical material by Gorai D. K., Kundu T. K. Materials Today Communications 26 101911- (2021)
• Investigation of lanthanide complexation with acetohydroxamic acid in nitrate medium: experimental and DFT studies by Pati A., Bhattacharyya A. , Pujari P. K., Pal S. , Kundu T. K. Journal of Chemical Sciences 133 1-15 (2021)
• The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies by Dora J., Saraswat C. , Gour A. , Ghosh S. , Yedla N. , Kundu T. K. Materials Today: Proceedings 44 3075-3078 (2021)
• Lanthanum ions decorated 2-dimensional g-C3N4 for ciprofloxacin photodegradation by Kuila S. K., Gorai D. ., Gupta B. , Gupta A. K., Tiwary C. S., Kundu T. K. Chemosphere 268 128780- (2021)
• Influence of Pt and P doping on the performance of g-C3N4 monolayer by Gorai D. K., Kundu T. K. Materials and Manufacturing Processes 35 625-634 (2020)
• A facile and green synthesis approach to derive highly stable SiOx-hard carbon based nanocomposites for use as the anode in lithium-ion batteries by Kundu T. K., Adyam V. , Dora J. , Nayak D. , Yedla N. , Ghosh S. Sustainable Energy & Fuels 4 6054-6065 (2020)
• Hydrogen bond interactions of hydrated aluminum nitrate with PVDF, PVDF TrFE, and PVDF HFP: A density functional theory based illustration by Sarkar R., Kundu T. K. International Journal of Quantum Chemistry 1-23 (2020)
• Photocatalytic dye degradation under sunlight irradiation using cerium ion adsorbed two-dimensional graphitic carbon nitride by Kuila S. K., Sarkar R. , Kumbhakar P. , Kumbhakar P. , Tiwary C. S., Kundu T. K. Journal of Environmental Chemical Engineering 8 1-11 (2020)
• First Principle Study of Na and P Co-Doped Heptazine Based Monolayer g-C3N4 by Kundu T. K., Gorai D. K. Materials Science Forum 978 367-376 (2020)
• Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface by Kundu T. K., Sarkar R. , Kumari S. Journal of Molecular Graphics and Modelling 97 1-17 (2020)
• Quantum chemical calculation based investigation of synergistic chelating between multiple hydroxyamide ligands and La3+ ion by Pati A., Kundu T. K., Pal S. Computational and Theoretical Chemistry 1170 1-12 (2019)
• Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase by Sarkar R., Kundu T. K. Journal of Molecular Modeling 25 1-27 (2019)
• Density functional theory studies on PVDF/ionic liquid composite systems by Sarkar R., Kundu T. K. Journal of Chemical Sciences 130 1-18 (2018)
• Density Functional Theory Study of Structural and Electronic Properties of '-Ni3Al and "-Ni3Nb by Gorai D. K., Kundu T. K. IOP Conference Series: Materials Science and Engineering 338 1-6 (2018)
• DFT Studies on Interaction between Lanthanum and Hydroxyamide by Pati A., Kundu T. K. IOP Conference Series: Materials Science and Engineering 338 1-6 (2018)
• Adsorption Studies of Gadolinium ion on Graphitic Carbon Nitride by Kuila S. K., Kundu T. K. IOP Conference Series: Materials Science and Engineering 338 1-6 (2018)
• A DFT+U study of the catalytic activity of lanthanum nickelate by Misra D., Kundu T. K. The European Physical Journal B 90 1-8 (2017)
• Strain-Controlled Transport Mechanism in Strongly Correlated LaNiO3 by Kundu T. K., Misra D. Journal of Electronic Materials 46 150-157 (2017)
• Transport properties and metal insulator transition in oxygen deficient LaNiO3: a density functional theory study by Misra D., Kundu T. K. Materials Research Express 3 095701- (2016)
• A First-principle Study of The Optical Properties of Pure and Doped LaNiO3 by Tarun Kumar Kundu, Debolina Misra Advanced Materials Letters 7(5) 344-348 (2016)
• Cellular Automata Modeling of Decarburization of Metal Droplets in Basic Oxygen Steelmaking by Ankit, T. K. Kundu IOP Conf. Series: Materials Science and Engineering 115(1) - (2016)
• Effect of strain on the optical properties of LaNiO3: A first-principle study by D. Misra, T. K. Kundu Computational Materials Science 112 (A) 113-119 (2016)
• Oxygen vacancy induced metal-insulator transition in LaNiO3 by Debolina Misra, Tarun Kumar Kundu The European Physical Journal B 89: 4 - (2016)
• Design of Methane Hydrate Inhibitor Molecule Using Density Functional Theory by S. Pal , T. K. Kundu Journal of Cluster Science 26 :551-563 (2015)
• Development of High Capacity Na0.7(Ni0.4Mn0.4Co0.1Fe0.1)O2 Cathode Material for Sodium Ion Batteries by Chandra Kant Kaithwas, T. K. Kundu IOP Conf. Series: Materials Science and Engineering 75 - (2015)
• Modeling of Dephosphorization using Bloated Droplet Theory in Basic Oxygen Steelmaking by Ankit, T. K. Kundu IOP Conf. Series: Materials Science and Engineering 75 - (2015)
• Theoretical study of methanol as inhibitor and cyclopentane as stabilizer of dodecahedron methane hydrate cage by S. Pal, T. K. Kundu IOP Conference Series Materials Science and Engineering 73 - (2015)
• The Effect of Methanol on 5_12 Methane Hydrate Cage Cluster - A Molecular Dynamics Study by S. Pal, T. K. Kundu Journal of Petroleum Engineering & Technology 4(2) - (2014)
• Stability analysis and Frontier Orbital Study of Different Glycol and Water Complex by Snehanshu Pal and T. K. Kundu ISRN Physical chemistry ID 753139 1-16 (2013)
• DFT-based inhibitor and promoter selection criteria for pentagonal dodecahedron methane hydrate cage by SNEHANSHU PAL, T K KUNDU Journal of Chemical Sciences 125(5) 1259-1266 (2013)
• Hot metal temperature variation during blast furnace tapping by Hemant Upadhyay and T. K. Kundu Jindal Tech, 2 67-72 (2013)
• Drain Rate and Liquid Level Simulation in Blast Furnace Hearth Using Plant Data by Hemant Upadhyay and T. K. Kundu ISRN Metallurgy Article ID 960210 - (2013)
• Pentagonal dodecahedron methane hydrate cage and methanol system - an Ab initio study by Snehanshu Pal and T. K. Kundu Journal of Chemical Sciences 125(2) - (2013)
• Theoretical study of hydrogen bond formation in chitosan and pentagonal dodecahedron methane hydrate cage structure by Snehanshu Pal and T. K. Kundu Chemical Science Transaction, 2 (2) 447-454 (2013)
• CFD analysis to estimate refractory errosion/scab formation on blast furnace hearth wall by Hemant Upadhyay and T. K. Kundu Jindal Tech 2 22-28 (2013)
• Natural Bond Orbital Analysis, Bond order and Frequency Calculation based study of hydrogen bond formation in different glycols and water complex by Snehanshu Pal and T. K. Kundu Journal of Modern Chemistry and Chemical Technology 4(1) 1-20 (2013)
• Methane encapsulation in 51264 clathrate cage - a theoretical study by Snehanshu Pal and T. K. Kundu Journal of Petroleum Engineering and Technology 2(3) 1-8 (2012)
• Theoretical Prediction of Maximum Number of Methane Molecule Accommodation in Unit Cages of S-I Clathrate Structure by Snehanshu Pal and T. K. Kundu Journal of Petroleum Engineering and Technology 2(2) 40-46 (2012)
• Theoretical study of hydrogen bond formation in trimethylene glycol-water complex by Snehanshu Pal and T. K. Kundu ISRN Physical chemistry ID 570394 1-12 (2012)
• Dodecahedron Methane Hydrate Cage Structure - An Ab initio Study by Snehanshu Pal and T. K. Kundu Journal of Petroleum Engineering and Technology 2(1) 22-35 (2012)
• Atomistic simulation studies of magnetite surface structures and adsorption behavior in the presence of molecular and dissociated water and formic acid by Kundu, T. K., Rao, K. H. and Parker, S. C Journal of Colloid and Interface Science 295(2) - (2006)
• Competitive adsorption on wollastonite: an atomistic simulation approach by Kundu, T. K., Rao, K. H. and Parker, S. C Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysica 109 (22) - (2005)
• Atomistic simulation of the surface structure of wollastonite by Kundu, T. K, Rao, K. H. and Parker, S.C Chemical Physics Letters 377(1-2) - (2003)
• Atomistic simulation of the surface structure of wollastonite and adsorption phenomena relevant to flotation by Kundu, T. K, Rao, K. H. and Parker, S.C International Journal of Mineral Processing 72(1-4) - (2003)
Patent
• Process to Produce Alumina from Aluminium Dross by Borra C. R., Kundu T. K. - (2024)
• Process to Produce Alumina from Aluminium Dross by Borra C. R., Jana P. , Kundu T. K., Nuka P. - (2023)
Conferences
• Development and application of mathematical models to simulate liquid phase accumulation, drainage and heat transfer in blast furnace hearth by Upadhyay H., Kundu T.K. Proceedings for the 8th International Conference on Modeling and Simulation of Metallurgical Processes in Steelmaking, STEELSIM 2019 88-98 (2019)
Others
• Correction to: Density functional theory studies on PVDF/ionic liquid composite systems (Journal of Chemical Sciences, (2018), 130, 8, (115), 10.1007/s12039-018-1522-4) by Sarkar R., Kundu T.K. Journal of Chemical Sciences 130 - (2018)
• Effect of Strain on the Physical Properties of Lanthanum Nickelate by D. Misra, T. K. Kundu and Ankit TMS 2016: 145 Annual Meeting & Exhibition: Supplemental Proceedings, John Wiley & Sons, Inc., Hoboken, NJ, USA. - (2016)
• Atomistic simulation on the adsorption of water, methanoic acid and methylamine on pure and hydroxylated quartz by K. Hanumantha Rao, Tarun kumar Kundu, Eric Forssberg Proceedings of the XXIII International Mineral Processing Congress : Istanbul, Turkey 1729-1735 (2006)
• Molecular modelling of mineral surface structures and adsorption phenomena in flotation by Rao, K. H. , Kundu, T. K., Parker, S. C. and Forssberg, E. Centenary of Flotation Symposium Proceedings - (2005)
• Atomistic simulation studies of surface structure of hematite and magnetite crystals and adsorption behaviour of water by Kundu, T. K, Rao, K. H. and Parker, S.C International Seminar on Mineral Processing Technology 190-197 (2003)
• Atomistic simulation techniques for designing mineral specific collector molecules in froth flotation by Kundu, T. K, Rao, K. H., Parker, S.C. and Forssberg, E.. International Seminar on Mineral Processing Technology 272-287 (2002)
• Atomistic simulation techniques for modelling mineral surface reactions by Kundu, T. K., Rao, K. H. & Parker, S. C Proceedings: Advances in the understanding of adsorption phenomena at solid/aqueous solution interface 67-72 (2001)
Book Chapter/Section
• CFD Modeling and Simulation in Materials Processing by T. K. Kundu, S. Pal CFD Modeling of Fluid Flow Behavior and Bath Surface Deformation in LD Converter 319-326 (2012)
• Molecular Modeling for the Design of Novel Performance Chemicals and Materials by K Hanumantha Rao, T. K. Kundu and S. C. Parker Molecular Modeling of Mineral Surface Reactions in Flotation 65-105 (2012)

Principal Investigator

• SOLVENT EXTRACTION STUDIES FOR HIGH VALUE METALS BY IONIC LIQUIDS IN MIXER-SETTLER-UNIT: EXPERIMENTATION & MOLECULAR MODELING
• Chemical composition and Mechanical property evaluation for SVEC Construction Ltd.
• ATOMISTIC SIMULATIONS OF GAS HYDRATES AND STABILIZER/INHIBITOR DESIGN. (SUB-PROJECT MRDM5)
• Chemical analysis(% Al, %Al2O3) of dross, tailing and recovered metal
• Chemical Analysis of Steel Samples
• Chemical Analysis of TMT Steel Bar
• Chemical Analysis of Flyash
• Development of pilot scale palletisation technology for Indian geothitic/hematite ore with varying degree of fineness
• Chemical Analysis of Alloy & Ceramics

Co-Principal Investigator

• A BRIDGE PROJECT AIMED AT THE EXPANSION OF LITHIUM LON BATTERY RESEARCH
• Development of Rotary Hearth Furnace Technology for Treating Off Grade Iron Ore Fines of Indian Origin Including Magnetite Ore (UAY_I_IITKGP_018)
• Hybrid Sodium - ion Cell/Super Capacitor Packs for Light Electric Vehicles
• Lab scale synthesis of high purity Alumina from aluminum dross
• LITHIUM ION BATTERY EQUIPMENT USAGE
• Setting Up High-End Testing Facilities of Materials for Biomaterials, Aerospace and Automotive Applications (SGDRI-2015)