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机译:Modelling CO2 adsorption in fluorinated TKL MOFs
Jawaharlal Nehru Ctr Adv Sci Res, New Chem Unit, Bangalore, Karnataka, India;
Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, Bangalore, Karnataka, India;
Density functional theory; metal-organic frameworks; isosteric heat of adsorption; molecular dynamics;