The reactions of coronene dehydrogenation and fusion upon heat treatment in the temperature range of 500–700 °C were studied using XRD, TEM, Raman, IR, and NEXAFS spectroscopy. The formation of a coronene dimer (dicoronylene) was observed at temperatures 530–550 °C; dicoronylene can easily be separated using sublimation with a temperature gradient. An insoluble and not sublimable black precipitate was found to form at higher temperatures. Analysis of the data shows that dimerization of coronene is followed at 550–600 °C by oligomerization into larger molecules. Above 600 °C amorphization of the material and formation of graphitic nanoparticles was observed. Coronene fusion by annealing is proposed as a road to synthesis of larger polycyclic aromatic hydrocarbons and nanographenes.

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The matrix-isolation technique has been employed to measure the mid-infrared spectra of the ions of several polycyclic aromatic hydrocarbons whose structures incorporate a cyclopentadienyl ring. These include the cations of fluoranthene (C 16 H 10 ), benzo[a]fluoranthene, benzo[b]fluoranthene, benzo[j]fluoranthene, and benzo-[k]fluoranthene (all C 20 H 12 isomers), as well as the anions of benzo[a]fluoranthene and benzo[j]fluoranthene.With the exception of fluoranthene, which presented significant theoretical difficulties, the experimental data are compared to theoretically calculated values obtained using density functional theory (DFT) at the B3LYP/ 4-31G level. In general, there is good overall agreement between the two data sets, with the positional agreement between the experimentally measured and theoretically predicted bands somewhat better than that associated with their intensities. The results are also consistent with previous experimental studies of polycyclic aromatic hydrocarbon ions. Specifically, in both the cationic and anionic species the strongest ion bands typically cluster in the 1450 to 1300 cm -1 range, reflecting an order-of-magnitude enhancement in the CC stretching and CH in-plane bending modes between 1600 and 1100 cm -1 in these species. The aromatic CH out-ofplane bending modes, on the other hand, are usually modestly suppressed (e 2x -5x) in the cations relative to those of the neutral species, with the nonadjacent CH modes most strongly affected. The ionization effect on the analogous anion modes is more varied, with both enhancements and suppressions observed. Finally, while no cation features have been observed in the 3100-2950 cm -1 aromatic CH stretching region, bands arising from these modes are observed for each of the anions addressed in these studies. This agrees qualitatively with the theoretical calculations which predict that, in stark contrast to the order of magnitude suppression encountered in the cations, the total intensity in these modes is actually enhanced by about a factor of 3 in the anions relative to the neutral species. This is the first time that the CH stretching features of an isolated PAH ion have been observed experimentally. † Part of the special issue "Marilyn Jacox Festschrift".

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A hybrid boundary element method (BEM)/finite element method (FEM) approach is proposed in order to properly consider the anisotropic properties of the cardiac muscle in the magneto- and electrocardiographic forward problem. Within the anisotropic myocardium a bidomain model based FEM formulation is applied. In the surrounding isotropic volume conductor the BEM is adopted. Coupling is enabled by requesting continuity of the electric potential and the normal of the current density across the boundary of the heart. Here, the BEM part is coupled as an equivalent finite element to the finite element stiffness matrix, thus preserving in part its sparse property. First, continuous convergence of the coupling scheme is shown for a spherical model comparing the computed results to an analytic reference solution. Then, the method is extended to the depolarization phase in a fibrous model of a dog ventricle. A precomputed activation sequence obtained using a fine mesh of the heart was downsampled and used to calculate body surface potentials and extracorporal magnetic fields considering the anisotropic bidomain conductivities. Results are compared to those obtained by neglecting in part or totally (oblique or uniform dipole layer model) anisotropic properties. The relatively large errors computed indicate that the cardiac muscle is one of the major torso inhomogeneities.