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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Correlation between Microstructure and Performance of Pt/TiO2 Catalysts for Formaldehyde Catalytic Oxidation at Ambient Temperature: Effects of Hydrogen Pretreatment
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials
Theoretical investigation of adsorptive nitrate ion removal by pure graphene, Mo-decorated graphene and reduced graphene oxide based adsorbents: a DFT study
Effective Air Purification via Pt-Decorated N3-CNT Adsorbent
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