Download Theoretical Chemistry in Belgium: A Topical Collection from by Benoît Champagne, Michael S. Deleuze, Frank De Proft, Tom PDF

By Benoît Champagne, Michael S. Deleuze, Frank De Proft, Tom Leyssens

Readers of this quantity can take a travel round the study destinations in Belgium that are lively in theoretical and computational chemistry. chosen researchers from Belgium current study highlights in their paintings. initially released within the magazine Theoretical Chemistry bills, those amazing contributions are actually on hand in a hardcover print layout. This quantity may be of gain specifically to these learn teams and libraries that experience selected to have purely digital entry to the magazine. It additionally offers beneficial content material for all researchers in theoretical chemistry.

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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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