Functional materials for energy storage and conversion devices insights from first-principles and molecular dynamics simulations

Kala, Jyotsana2026-01-062025-10-09https://ir.iitd.ac.in/handle/123456789/8059enSolid oxide fuel cellsThomas-fermi modelThermodynamics ensemblesKohn-sham equationsThermostatsFunctional materials for energy storage and conversion devices insights from first-principles and molecular dynamics simulationsThesis