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  1. mxene-gas-sensing-dft mxene-gas-sensing-dft Public

    DFT study of gas molecule adsorption (NH₃, NO₂, CO₂, H₂S) on Ti₂CO₂ monolayer, combining periodic DFT (Quantum ESPRESSO) and cluster model analysis (ORCA) to evaluate gas-sensing potential.

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    Comparison of Quantum ESPRESSO (QE) and DFTK.jl using identical pseudopotentials and plane-wave settings.

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