Spectral density of surface states: Clean W(001) surface

The transfer matrix approach is applied to calculate the spectral density of electronic states for the W(001) surface. We use a tight-binding hamiltonian with a nine function basis: 6s, 6p and 5d. Results for $\text{k}$ points along the Σ and ? symmetry lines are presented for occupied states. Both surface and bulk features of the spectral density are in good agreement with angularly resolved photoemission spectra.     

Electro-oxidation of hispanolone and anti-inflammatory properties of the obtained derivatives

The electrochemical oxidation ((+)Pt-Ni(-)/NH(4)Br/MeOH) of the natural product hispanolone (1a) produced, in high yield (>95%), spiro-tetracyclic compounds 7a-7d as a result of the intramolecular addition of the C-9 hydroxyl group into the C-16 position with the simultaneous addition of a CH(3)O group at the C-15 position of the hispanolone furan moiety. After the electrochemical oxidation, an acid-catalyzed slow secondary reaction occurred producing the previously undescribed alpha-butenolide derivative, iso-Leopersin G (9). An anti-inflammatory study with the electro-synthesized compounds showed that 1a has higher anti-inflammatory properties with very low cytotoxicity (e.g., the inhibition of TPA-induced ear edema assay IC(50) = 1.05 microM/ear, positive control indomethacin IC(50) = 0.27 microM/ear).     

A system approach to the optimal health-care districting

The paper presents a methodology for partitioning a given region in geographical areas in such a way as to insure an optimal allocation of the available health services. Two steps compose the proposed approach. In the first step, via mathematical programming one determines optimal hospital districts by taking into account demand and capacity, measured in number of hospital-beds. In the second step, one determines health-districts by aggregating together hospital districts, by taking into account lower and upper bounds for the population in each district and the existence of districts with a different nature (political, educational, etc.). A case study is presented for the Italian province of Cosenza. Although developed within the context of health-care services, the approach is general enough to be applicable also to the partition in a given region of other social services, i.e. school districts.     

Communities of practice: Performance and evolution

We present a detailed model of collaboration in communities of practice and we examine its dynamic consequences for the group as a whole. We establish the existence of a novel mechanism that allows the community to naturally adapt to growth, specialization, or changes in the environment without the need for central controls. This mechanism relies on the appearance of a dynamic instability that initiates an exploration of novel interactions, eventually leading to higher performance for the community as a whole.     

Catalytic properties of the dioxomolybdenum siloxide MoO2(OSiPh3)2 and its 2,2'-bipyridine adduct MoO2(OSiPh3)2(bpy)

The tetrahedral triphenylsiloxy complex MoO(2)(OSiPh(3))(2) (1) and its Lewis base adduct with 2,2'-bipyridine, MoO(2)(OSiPh(3))(2)(bpy) (2), were prepared and characterised by IR/Raman spectroscopy, and thermogravimetric analysis. Both compounds catalyse the epoxidation of cis-cyclooctene at 55 degrees C using tert-butylhydroperoxide (t-BuOOH) is decane as the oxidant, giving 1,2-epoxycyclooctane as the only product. The best results were obtained in the absence of a co-solvent (other than the decane) or in the presence of 1,2-dichloroethane, while much lower activities were obtained when hexane or acetonitrile were added. With no co-solvent, catalyst 1 (initial activity 272 mol x molMo(-1) x h(-1)for a catalyst:substrate: oxidant molar ratio of 1:100:150) is much more active than 2(initial activity 12 mol x molMo(-1) x h(-1)). The initial reaction rates showed first order dependence with respect to the initial concentration of olefin. With respect to the initial amount of oxidant, the rate order dependence for 1 (1.9) was higher than that for 2 (1.6).The dependence of the initial reaction rate on reaction temperature and initial amount of catalyst was also studied for both catalysts. The lower apparent activation energy of 1 (11 kcal x mol(-1)) as compared with 2 (20 kcal x mol(-1)) is in accordance with the higher activity of the former.     

Luminescence properties of poly(9,9-dioctylfluorene)/polyvinylcarbazole blends: Role of composition on the emission colour stability and electroluminescence efficiency

Light-emitting diodes (LEDs), based on blue-emitting polyfluorenes are usually prone to the appearance of a contaminant green emission (centered around 520 nm), leading to an apparent whitish light emission. We find that, for LEDs based on poly(9,9-dioctylfluorene), PFO, the blending with the hole transporting polyvinylcarbazole, PVK, can suppress such green emission. LEDs based on a PFO/PVK blend with a 1:2 weight ratio and with aluminum cathodes show a quite stable blue emission. This result reveals the important role played by the interchain interactions on the observed contaminant green emission. In addition, we observe that in Al-based devices blending causes a decrease in EL efficiency while in Mg-based devices we obtained higher efficiencies with the blend PFO:3PVK when compared with neat PFO-based devices.     

Scenario reduction for stochastic programs with Conditional Value-at-Risk

In this paper we discuss scenario reduction methods for risk-averse stochastic optimization problems. Scenario reduction techniques have received some attention in the literature and are used by practitioners, as such methods allow for an approximation of the random variables in the problem with a moderate number of scenarios, which in turn make the optimization problem easier to solve. The majority of works for scenario reduction are designed for classical risk-neutral stochastic optimization problems; however, it is intuitive that in the risk-averse case one is more concerned with scenarios that correspond to high cost. By building upon the notion of effective scenarios recently introduced in the literature, we formalize that intuitive idea and propose a scenario reduction technique for stochastic optimization problems where the objective function is a Conditional Value-at-Risk. Numerical results presented with problems from the literature illustrate the performance of the method and indicate the cases where we expect it to perform well.