Abstract
This chapter is devoted to review the new developments of the Non-Covalent Interaction (NCI) index. It will start with an in-depth analysis of the physical interpretation of the index in terms of kinetic energy densities as well as in terms of density inhomogeneity. This will allow to introduce and illustrate the various occurrences of NCI critical points, highlighting not only non-covalent interactions but also shell structure and covalent bonds. The second part of the chapter will be devoted to new applications. On the one hand, we introduce NCICLUSTER, a new tool to separate non-covalent interactions in real space. This tool is specially usefull for big systems, as it is illustrated in porphyrinoid conformations and in molecular recognition. Finally, we will show the application of NCI to an ab initio MD simulation, showing at which steps non-covalent interactions become relevant when a H atom impact an O3 molecule.
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