To find a complete list of publications, visit my Google Scholar profile https://scholar.google.com/citations?user=68CZeGcAAAAJ&hl=en&authuser=1 and ResearchGate profile https://www.researchgate.net/profile/Swarup-Ghosh-7?ev=hdr_xprf 1. Strain driven modulations in electronic, optical properties and photovoltaic efficiencies of 2D AH (A = Si, Ge) monolayers: An account from first-principles study, Physica B: Condensed Matter, 715, 417559, (2025) 2. Bi-S Bond Mediated Direct Z-Scheme BiOCl/Cu2SnS3 Heterostructure for Efficient Photocatalytic Hydrogen Generation, ChemSusChem, 18, e202402655, (2025) 3. Fabrication of Stable Ru-Doped Ni0.95Se Nanostructures for Photovoltaic Coupled Electrochemical Water Splitting in Alkaline Medium, Chemistry – An Asian Journal, 20, e202401667, (2025) 4. Temperature and strain induced switching in the thermal expansion behaviours of 2D SiH and GeH monolayers: An account from first-principle DFT and ab initio molecular dynamics studies, Computational Materials Science, 248, 113585, (2025) 5. Stabilizing Ru Single Atom Catalyst Through Electronic Metal-Support Interaction with NiCo2O4 Support for Overall Water Splitting and Urea Electrolysis, Journal of Materials Chemistry A, 12, 23819-23836, (2024) 6. Predicting band gaps of ABN3 perovskites: an account from machine learning and first-principle DFT studies, RSC Advances, 14, 6385-6397, (2024) 7. An inclusive study of lead-free perovskite CsMI3 materials for photovoltaic and optoelectronic appliance explored by a first principles study, Materials Today Communications, 40, 109422, (2024) 8. Synergistic effects of rare-earth ions (Ho, Yb) doping on the photo-catalytic efficacy of V2O5 for removal of pollutants from industrial waste water, Heliyon, 10, e37689, (2024) 9. Ce-Doped NiSe Nanosheets on Carbon Cloth for Electrochemical Water-Splitting, ACS Applied Nano Materials, 7, 9730–9744, (2024) 10. Strain Induced Modulations in the Thermoelectric Properties of 2D SiH and GeH Monolayers: Insights from First-Principle Calculations, Journal of Physics: Condensed Matter, 36, 255706, (2024) 11. Identifying Rashba–Dresselhaus splittings from first-principle calculations: A brief overview, Modern Physics Letters B, 38, 2330003, (2024) 12. The efficacy of rare-earth doped V2O5 photocatalyst for removal of pollutants from industrial wastewater, Optical Materials, 147, 114724, (2024) 13. Pressure Driven Structural Phase Transitions and Modulations in Optical Properties of Lanthanum Nitride: An Account from On The Fly Molecular Dynamics and SCF vis-à-vis Non-SCF First-Principle Calculations, Physics Scripta, 98, 105914, (2023) 14. Temperature dependent phase transition and negative thermal expansion of Hg2Cl2 compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations, Phase Transitions, 96, 446-463, (2023) 15. Ultralow lattice thermal conductivity, negative thermal expansion, elastic and thermoelectric properties of Lanthanum Nitride: Insights from first-principle calculations, Physics Scripta, 98, 045920, (2023) 16. Fe-Doped NiCo2Se4 Nanorod Arrays as Electrocatalysts for Overall Electrochemical Water Splitting, ACS Applied Nano Materials, 6, 3095-3110, (2023) 17. Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: Insights from the first-principle calculations, Materials Science and Engineering B, 284, 115903, (2022) 18. Co-Doped Ni9S8 Nanostructures for Electrocatalytic Water Splitting over a Wide pH Range, ACS Applied Nano Materials, 5, 11823-11838, (2022) 19. Structural and electronic properties of wide band gap charge transfer insulator Hg2Cl2: Insights from the first-principle calculations, Materials Chemistry and Physics, 276, 125379, (2022) 20. Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies, Journal of Applied Physics, 130, 225103, (2021) 21. Understanding the Strongly Correlated Systems from Theoretical Perspectives: A Brief Review, Indian Journal of Theoretical Physics, 69, 43, (2021)