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Grimme et al. [13–15] proposed the DFT-D method in which an empirical C6R-6 correction is added to the standard density functionals. This method is able to account for the p–p interactions in MOFs [14]. Several molecular modeling studies investigated various adsorbates with grand canonical Monte Carlo techniques (GCMC) on MIL-47: N2 [16], CO2 [17], CH4 [18], H2 [19], and xylenes [20]. GCMC techniques usually rely on fast classical force field descriptions of the global potential energy of the system.

Miller S, Tennyson J (1988) Chem Phys Lett 145:117 25. Ezra G (1982) Symmetry properties of molecules, vol 28 of lecture notes in chemistry. Springer, Berlin 26. Biedenharn LC, Louck JC (1982) Angular momentum in quantum physics. Addison-Wesley, Reading, MA 27. Eckart C (1934) Phys Rev 46:384 28. Hirschfelder JO, Wigner E (1935) Proc Natl Acad Sci 21:113 29. Buck B, Biedenharn LC, Cusson RY (1979) Nucl Phys A 317:215 30. Louck JD, Galbraith HW (1976) Rev Mod Phys 48:69 31. Sutcliffe BT (1994) In: Kryachko ES, Calais JL (eds) Conceptual trends in quantum chemistry.

O20 , x20 , y20 , z1); the z-axes of the xylenes are now aligned and the xaxes and y-axes lie in the same plane (Fig. 2d). Finally, the phase u is determined as the absolute value of the angle between the x1- and x20 -axis. The above procedure is also applied to a benzene pair and dichlorobenzene pairs. 1 Characterization of a xylene pair A thorough study on the interaction between xylene pairs will be performed, and thus it is essential to give a good definition of their relative position with respect to each other.

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