Interactions between fullerene C24 and a frequently used supplement for sport activities, ephedrine (EPH), have been studied in detail by a combination of DFT, TDDFT and SAPT calculations, and MD simulations.

In the original version of the book, the belated correction to change the 4th volume editor's name from "Maria Baró" to "Maria Dolors Baró" in Frontmatter and cover page has to be incorporated. The erratum book has been updated with the change.The updated online version of this book can be found at https://doi

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This paper summarizes theoretical investigations of changes in optical properties of smallest symmetrical nanofilm-molecular crystals due to the presence of boundaries and different boundary parameters. Using analytic and numerical calculations, the energy spectrum of excitons was found and relative permittivity of these ultrathin dielectric films was determined. The influence of boundary parameters on the occurrence of discrete (by parameters) and selective (by planes) absorption of external electromagnetic radiation was also investigated. Because of the symmetric conditions on film boundaries, double resonant peaks appear.

We investigate the influence of sumanene modifications on its adsorption properties towards the hydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H2 binding energies were calculated using the LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate a physisorption mechanism. Physisorption was confirmed by fragment analysis and special attention was paid to non-covalent interactions. All non-covalent interactions, based on reduced density gradient surfaces, were identified and calculated for better understanding of the adsorption mechanism. Moreover, the significance of charge separation by inducing boron and nitrogen atoms is emphasized and special attention is paid to the z-component of the dipole moment of sumanene derivatives.

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