Calculating the energy spectra of magnetic molecules: application of real- and spin-space symmetries

The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ symmetries; in particular we focus on the spin-rotational symmetry SU(2) in combination with point-group symmetries. With these methods one is able to block-diagonalize the Hamiltonian and thus to treat spin systems of unprecedented size. In addition it provides a spectroscopic labeling by irreducible representations that is helpful when interpreting transitions induced by Electron Paramagnetic Resonance (EPR), Nuclear Magnetic Resonance (NMR) or Inelastic Neutron Scattering (INS). It is our aim to provide the reader with detailed knowledge on how to set up such a diagonalization scheme.Comment: 29 pages, many figure

Predicting a structured future

Müller A. Predicting a structured future. NATURE CHEMISTRY. 2009;1(1):13-14

Immediate Formation/Precipitation of Icosahedrally Structured Iron-Molybdenum Mixed Oxides from Solutions Upon Mixing Simple Iron(III) and Molybdate Salts

Kuepper K, Neumann M, Al-Karawi AJM, et al. Immediate Formation/Precipitation of Icosahedrally Structured Iron-Molybdenum Mixed Oxides from Solutions Upon Mixing Simple Iron(III) and Molybdate Salts. Journal of Cluster Science. 2014;25(1):301-311.The present investigation refers to nanostructured mixed metal oxides-more specifically to iron-molybdenum oxides most simply obtained by addition of iron(III) chloride to an aqueous solution of sodium molybdate acidified with acetic acid. The immediately obtained yellow non-crystalline solid consists of highly symmetrical icosahedral {Mo72Fe30} motifs which is proven by IR, Raman, Fe-57 Mossbauer and XP spectra. This remarkable result is obtained in spite of the immediate precipitation of the mentioned compound and even from an inhomogeneous mixture of the educts. This again proves the high formation tendency of spherical clusters. The procedure offers in principle the option to encapsulate species present in solution

Study of polyphenols, antioxidant capacity and minerals for the valorisation of ancient apple cultivars from Northeast Italy

Nutritional properties and quality of apple fruits can be related to presence of secondary metabolite contents such as phytochemicals and mineral elements. In this paper, eight polyphenols, four major minerals (Na, K, Mg, Ca), total phenolic content and antioxidant capacity were determined in fourteen ancient apple cultivars grown in Friuli Venezia Giulia (Northeast Italy) to highlight their nutraceutical properties. Both apple peel and pulp were examined separately and results were compared to those of six widespread commercial cultivars using principal component analysis. Ancient apples had much higher content in healthful compounds with respect to commercial varieties, particularly in the peel. Ancient cultivars showed a superior antioxidant capacity in peel (3- to 9- fold) and in pulp (2- to 5-fold) compared to commercial cultivars, with a good correlation with total phenolic content (R = 0.83 in peel and 0.69 in pulp). The polyphenols that mostly characterized the ancient apples pulp were catechins and flavonols. Regarding macro elements, K and Mg content were higher in ancient cultivars, while Na and Ca showed no significant differences. In the perspective of a sustainable economic and social development of local agricultural realities, these results contribute to the valorisation of ancient local apple cultivars as invaluable reservoir of genetic biodiversity to be promoted as functional food or exploited in breeding novel apple hybrids with high nutraceutical properties and better resistance to parasites