https://www.selleckchem.com/pr....oducts/pkm2-inhibito
In this work, we analyze the influence of small adsorbates on the vibrational spectra of Mg- and Zn-metal-organic framework MOF-74 by means of first-principles calculations. In particular, we consider the adsorption of four representative species of different interaction strengths Ar, CO2, H2O, and NH3. Apart from a comprehensive characterization of the structural and energetic aspects of empty and loaded MOFs, we use a fully quantum ab initio approach to evaluate the Raman and IR activities of the normal modes, leadi
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