First-principles comparison of CO2 and N2 adsorption on pristine and vacancy-defective Janus NiSSe monolayers
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This archive contains the input files, relaxed geometries, total energies, counterpoise (BSSE) results, population analyses, phonon calculations and analysis scripts that support the manuscript above. Large binary files (density matrices, Hamiltonians, NetCDF files) are not included but can be regenerated from the inputs.
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2026-10-26
