rahul kumar

About

I am Dr. Rahul Kumar, a postdoctoral fellow at IIT Delhi with a background in chemistry and computational material science. I earned my B.Sc. (Honors) and M.Sc. (Honors) in chemistry from the University of Delhi and completed my Ph.D. at the Homi Bhabha National Institute. I also gained valuable research experience at IIT Bombay, where I focused on first-principles simulations for understanding layered transition metal oxides for Na+-ion batteries applications. My current research centers on utilizing molecular simulations to create sustainable materials for battery technologies, detection/capture of harmful industrial gaseous, optoelectronic devices, and biomedical applications. I aim to make significant contributions to environmentally friendly innovations in these fields.

Employment

• Indian Institute of Technology Delhi postdoctoral researcher
  2024 - 2026
• Indian Institute of Technology Bombay postdoctoral researcher
  2021 - 2024
• Homi Bhabha National Institute Ph.D student
  2014 - 2020

Education

Education history is unavailable.

Projects & Funding

Projects & funding information is unavailable.

Publications (11)

• 2c─3e Bonded Radical Anions of Diaryl Dichalcogenides (S, Se, and Te): A Comparative Study of Structure, Stability, and Spectra
  ChemistrySelect 2026 DOI: 10.1002/slct.202505572
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• Unraveling the Novel Furan‐Based π‐Conjugated Systems: Insights From Optimally Tuned Long‐Range Corrected DFT Functionals, PBC‐DFT Methods, and Excited States Studies for Oxa[n]Helicenes
  Journal of Computational Chemistry 2026 DOI: 10.1002/jcc.70303
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• Accurate Prediction of HOMO–LUMO Gap Using DFT Functional and Application to Next‐Generation Organic Telluro[n]Helicenes Materials
  Journal of Computational Chemistry 2025 DOI: 10.1002/jcc.70175
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• Sodium-ion battery cathode materials: towards improved energy-based descriptors for investigating material stability against moisture
  Inorganic Chemistry Frontiers 2025 DOI: 10.1039/D5QI00892A
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• DFT + U calculations of structural, magnetic, and electrochemical properties and Na+ diffusion barrier in the O3‐phase of NaTm0.5Ni0.5O2 (Tm = Ti, Mn)
  International Journal of Quantum Chemistry 2023 DOI: 10.1002/qua.27044
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• Cation–Oxygen Bond Covalency: A Common Thread and a Major Influence toward Air/Water-Stability and Electrochemical Behavior of “Layered” Na–Transition-Metal-Oxide-Based Cathode Materials
  Advanced Energy Materials 2023 DOI: 10.1002/aenm.202204407
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• Fundamental Principles toward Designing High Na-Containing P2-Structured "layered" Na-Transition Metal Oxides as High-Performance Cathode Materials for Na-Ion Batteries
  Chemistry of Materials 2022 DOI: 10.1021/acs.chemmater.2c02478
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• End‐substituted thiahelicenes for electronic device applications
  international journal of quantum chemistry 2020
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• Structure, stability and spectral properties of seleno[n]helicenes (n = 1–10)
  New Journal of Chemistry 2020 DOI: 10.1039/c9nj05001a
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• Effect of excess electron on structure, bonding, and spectral properties of sulfur/selenium based dichalcogen systems
  International Journal of Quantum Chemistry 2018 DOI: 10.1002/qua.25855
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