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In this lecture I will discuss the principle interactions from first-principles. I will show consequences for the simulation of properties, e.g. of solid-state NMR in van-der-Waals crystals.5,6 Further, I will present a simple but accurate method to compute the free interaction energy of guest-host-systems where the guest molecules are only bound by physisorbtion.3,4 The method will be applied to determine the capacity of carbon nanostructures to store molecular hydrogen.3,7,8 [1] L. Zhechkov, T. Heine, S. Patchkovskii, G. Seifert, and H. A. Duarte, J. Chem. Theory Comp. 2005, 1, 841-847.
[2] T. Heine, L. Zhechkov, and G. Seifert, Phys. Chem. Chem. Phys. 2004, 6, 980-984.
[3] S. Patchkovskii, J. Tse, S. Yurchenko, L. Zhechkov, T. Heine, G. Seifert, Proc. Natl. Acad. Sci. USA 2005, 102, 10439-10444.
[4] S. Patchkovskii and T. Heine, to be submitted to Phys. Chem. Chem. Phys., invited paper.
[5] F. Schönborn , H. Schmitt , H. Zimmermann , U. Haeberlen, C. Corminboeuf , G. Großmann and T. Heine, J. Magn. Res. 2004, 175, 52-64.
[6] T. Heine, C. Corminboeuf, G. Grossmann, U. Haeberlen, Angewandte Chemie (2006), in press.
[7] L. Zhechkov, A. Kuc, S. Patchkovskii, G. Seifert, T. Heine, submitted to Nano Letters (2006).
[8] L. Zhechkov, S. Patchkovskii, G. Seifert, T. Heine, in preparation.