Francisco Torrens

TL;DR: In this paper, a method for the computation of a dimension index D is implemented in program TOPO and applied to calculate the solvent-accessible surfaces of molecules, which distinguishes external from internal atoms, and uses such a feature to give two fractal-like dimension indices, D and D′.

TL;DR: The authors have selected fullerene-60 and -70 cavities as model systems in order to test several methods for characterizing inclusion molecules and found the GEPOL algorithm, alone or combined with TOPO, shows results in good agreement with those of the UMCVS reference.

TL;DR: It is concluded that the graph derivative indices are independent indices containing important structural information to be used in QSPR/QSAR and drug design studies, and permit obtaining easier, more interpretable and robust mathematical models than the majority of those reported in the literature.

TL;DR: The theoretical characterization of porphin (H2Por), iron and manganese porphyrins and their chlorine derivatives MIII(Por)Cl has been carried out in this paper.

TL;DR: The packing efficiencies and interaction-energy parameters of SWNCs/SWNHs are intermediate between fullerene and single-wall carbon nanotube (SWNT) clusters; an in-between behaviour is expected; however, the properties ofSWNCs, especially SWNHs, are calculated close to SWNTs.