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

Serious Asthma Events with Fluticasone plus Salmeterol versus Fluticasone Alone

BACKGROUND: The safe and appropriate use of long-acting beta-agonists (LABAs) for the treatment of asthma has been widely debated. In two large clinical trials, investigators found a potential risk of serious asthma-related events associated with LABAs. This study was designed to evaluate the risk of administering the LABA salmeterol in combination with an inhaled glucocorticoid, fluticasone propionate. METHODS: In this multicenter, randomized, double-blind trial, adolescent and adult patients (age, ≥12 years) with persistent asthma were assigned to receive either fluticasone with salmeterol or fluticasone alone for 26 weeks. All the patients had a history of a severe asthma exacerbation in the year before randomization but not during the previous month. Patients were excluded from the trial if they had a history of life-threatening or unstable asthma. The primary safety end point was the first serious asthma-related event (death, endotracheal intubation, or hospitalization). Noninferiority of fluticasone-salmeterol to fluticasone alone was defined as an upper boundary of the 95% confidence interval for the risk of the primary safety end point of less than 2.0. The efficacy end point was the first severe asthma exacerbation. RESULTS: Of 11,679 patients who were enrolled, 67 had 74 serious asthma-related events, with 36 events in 34 patients in the fluticasone-salmeterol group and 38 events in 33 patients in the fluticasone-only group. The hazard ratio for a serious asthma-related event in the fluticasone-salmeterol group was 1.03 (95% confidence interval [CI], 0.64 to 1.66), and noninferiority was achieved (P=0.003). There were no asthma-related deaths; 2 patients in the fluticasone-only group underwent asthma-related intubation. The risk of a severe asthma exacerbation was 21% lower in the fluticasone-salmeterol group than in the fluticasone-only group (hazard ratio, 0.79; 95% CI, 0.70 to 0.89), with at least one severe asthma exacerbation occurring in 480 of 5834 patients (8%) in the fluticasone-salmeterol group, as compared with 597 of 5845 patients (10%) in the fluticasone-only group (P<0.001). CONCLUSIONS: Patients who received salmeterol in a fixed-dose combination with fluticasone did not have a significantly higher risk of serious asthma-related events than did those who received fluticasone alone. Patients receiving fluticasone-salmeterol had fewer severe asthma exacerbations than did those in the fluticasone-only group