Shiv Nadar Instituion of Eminence, Greater Noida | India
Dr. Nabila Tabassum is a doctoral researcher in Chemical Engineering at the Shiv Nadar Institution of Eminence, Greater Noida, India, whose work spans computational and experimental materials science with a strong focus on atomistic simulations, high-entropy materials, and sustainable energy and catalysis applications. Her research programme is grounded in the integration of density functional theory (DFT) and molecular dynamics (MD) modelling with bench-scale synthesis and characterization of advanced materials. Key thematic areas include the design, modelling and fabrication of high-entropy alloys (HEAs) and high-entropy oxides/ceramics (HEOs/HECs) for high-temperature and thermal-barrier-coating applications; catalytic conversion of bio-derived feedstocks (such as ethanol) to olefins and value-added chemicals; and CO₂ capture / separation by mixed amine and ionic-liquid solvents. Through her research she has developed a broad toolkit comprising high-fidelity atomistic simulation of structural, thermal and mechanical properties of multi-component materials; synthesis via ball-milling, pressing and sintering; catalytic kinetics modelling and heterogeneous catalyst preparation (for example Cd-ZrO₂, Cu-ZrO₂, Fe-ZrO₂ systems); and experimental absorption-based CO₂ capture studies and bio-film formation for food-packaging systems. Her doctoral topic—“Atomistic Simulations for the Development of High Entropy Materials with Superior Thermal Stability and Mechanical Properties”—positions her at the frontier of materials design for extreme environments. Her publications include in 2024 “Structural, Mechanical and Thermal Properties of AlₓCoCrFeNi Alloys” (Metals and Materials International), and in 2025 “Thermal stability assessment of mixed-phase AlCoCrFeNi high entropy alloy: In silico studies” (Physica B). Earlier she published reviews on ethanol to olefins conversion and on CO₂ hydrogenation to ethanol, demonstrating her competence in catalytic processes and kinetic modelling. The citation metrics reflect early-career standing, with strong growth trajectory given the multidisciplinary nature of her work. Her project leadership and participation include: as Senior Research Fellow (SRF) on a Dassault Systèmes–funded project (2024) on development of high-entropy oxides for thermal barrier coatings; leading computational/experimental investigations of HEOs; and participating in synthesis and characterization studies on TBC materials and related coatings. She has also collaborated on catalyst design and CO₂ capture systems, bridging fundamental simulation with applied experimental work. In teaching and mentoring roles, Dr. Tabassum contributes to the academic environment via supervision of M.Tech/B.Tech students, and participates in international conferences and symposiums, thereby disseminating her findings and building networks across materials and energy research communities. Her simulation-first approach, coupled with experimental verification, places her in a strong position to impact high-temperature materials development, energy conversion technologies and sustainable chemical processes.
Featured Publications
Ali, S. S., Ali, S. S., & Tabassum, N. (2022). A review on CO₂ hydrogenation to ethanol: Reaction mechanism and experimental studies. Journal of Environmental Chemical Engineering, 10(1), 106962. https://doi.org/10.1016/j.jece.2021.106962
Tabassum, N., Pothu, R., Pattnaik, A., Boddula, R., Balla, P., Gundeboyina, R., Challa, P., Rajesh, R., Perugopu, V., Mameda, N., Radwan, A. B., & Al-Qahtani, N. (2022). Heterogeneous catalysts for conversion of biodiesel-waste glycerol into high-added-value chemicals. Catalysts, 12(7), 767. https://doi.org/10.3390/catal12070767
Tabassum, N., & Ali, S. S. (2021). A review on synthesis and transformation of ethanol into olefins using various catalysts. Catalysis Surveys from Asia, 26(4), 261–280. https://doi.org/10.1007/s10563-021-09348-2
Boddula, R., Shanmugam, P., Srivatsava, R. K., Tabassum, N., Pothu, R., & Naik, R. (2023). Catalytic valorisation of biomass-derived levulinic acid to biofuel additive γ-valerolactone: Influence of copper loading on silica support. Reactions, 4(3), 465–477. https://doi.org/10.3390/reactions4030033
Tabassum, N., Sistla, Y. S., Burela, R. G., & Gupta, A. (2024). Structural, electronic, mechanical and thermal properties of AlₓCoCrFeNi (0 ≤ x ≤ 2) high-entropy alloy using density functional theory. Metals and Materials International, 30(6), 3349–3369. https://doi.org/10.1007/s12540-024-01709-6
Tabassum, N., & Sistla, Y. S. (2025). Thermal stability assessment of mixed-phase AlCoCrFeNi high-entropy alloy: In silico studies. Physica B: Condensed Matter, 712, 417319. https://doi.org/10.1016/j.physb.2025.417319
Sistla, Y. S., Burela, R. G., Gupta, A., & Tabassum, N. (2022). Optical, thermal, and mechanical properties of scheelite molybdate and tungstate materials using atomistic simulations. In Proceedings of the Biennial International Conference on Future Learning Aspects of Mechanical Engineering (FLAME 2022).
Tabassum, N., Sistla, Y., & Burela, R. (2022). The effect of pressure on phase transitions and properties of calcium tungstate solid-state material for laser applications using first-principles study. In Proceedings of YUKTHI Conference (2022).