C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary

Weakly linked binary mixtures of F = 1 87Rb Bose-Einstein condensates

We present a study of binary mixtures of Bose-Einstein condensates confined in a double-well potential within the framework of the mean field Gross-Pitaevskii (GP) equation. We re-examine both the single component and the binary mixture cases for such a potential, and we investigate what are the situations in which a simpler two-mode approach leads to an accurate description of their dynamics. We also estimate the validity of the most usual dimensionality reductions used to solve the GP equations. To this end, we compare both the semi-analytical two-mode approaches and the numerical simulations of the one-dimensional (1D) reductions with the full 3D numerical solutions of the GP equation. Our analysis provides a guide to clarify the validity of several simplified models that describe mean-field nonlinear dynamics, using an experimentally feasible binary mixture of an F = 1 spinor condensate with two of its Zeeman manifolds populated, m = ±1.

Weakly linked binary mixtures of F = 1 87Rb Bose-Einstein condensates

We present a study of binary mixtures of Bose-Einstein condensates confined in a double-well potential within the framework of the mean field Gross-Pitaevskii (GP) equation. We re-examine both the single component and the binary mixture cases for such a potential, and we investigate what are the situations in which a simpler two-mode approach leads to an accurate description of their dynamics. We also estimate the validity of the most usual dimensionality reductions used to solve the GP equations. To this end, we compare both the semi-analytical two-mode approaches and the numerical simulations of the one-dimensional (1D) reductions with the full 3D numerical solutions of the GP equation. Our analysis provides a guide to clarify the validity of several simplified models that describe mean-field nonlinear dynamics, using an experimentally feasible binary mixture of an F = 1 spinor condensate with two of its Zeeman manifolds populated, m = ±1.

Effective one-dimensional square well for two-dimensional quantum wires

The symmetrical two-dimensional quantum wire with two straight leads joined to an arbitrarily shaped interior cavity is studied with emphasis on the single-mode approximation. It is found that for both transmission and bound-state problems the solution is equivalent to that for an energy-dependent one-dimensional square well. Quantum wires with a circular bend, and with single and double right-angle bends, are examined as examples. We also indicate a possible way to detect bound states in a double bend based on the experimental setup of Wu et al.

Hybrid model of a double-fed induction machine and back-to-back converter

This report details the port interconnection of two subsystems: a power electronics subsystem (a back-to-back AC/AC converter (B2B), coupled to a phase of the power grid), and an electromechanical subsystem (a doubly-fed induction machine (DFIM), coupled mechanically to a flywheel and electrically to the power grid and to a local varying load). Both subsystems have been essentially described in previous reports (deliverables D 0.5 and D 4.3.1), although some previously unpublished details are presented here. The B2B is a variable structure system (VSS), due to the presence of control-actuated switches: however from a modelling and simulation, as well as a control-design, point of view, it is sensible to consider modulated transformers (MTF in the bond-graph language) instead of the pairs of complementary switches. The port-Hamiltonian models of both subsystems are presents and coupled through a power-preserving interconnection, and the Hamiltonian description of the whole system is obtained; detailed bond-graphs of all the subsystems and the complete system are provided.

A topical microemulsion for the prevention of allergic rhinitis symptoms: results of a randomized, controlled, double-blind, parallel group, multicentre, multinational clinical trial (Nares study)

Background: Since barrier protection measures to avoid contact with allergens are being increasingly developed, we assessed the clinical efficacy and tolerability of a topical nasal microemulsion made of glycerol esters in patients with allergic rhinitis. Methods: Randomized, controlled, double-blind, parallel group, multicentre, multinational clinical trial in which adult patients with allergic rhinitis or rhinoconjunctivitis due to sensitization to birch, grass or olive tree pollens received treatment with topical microemulsion or placebo during the pollen seasons. Efficacy variables included scores in the mini-RQLQ questionnaire, number and severity of nasal, ocular and lung signs and symptoms, need for symptomatic medications and patients" satisfaction with treatment. Adverse events were also recorded. Results: Demographic characteristics were homogeneous between groups and mini-RQLQ scores did not differ significantly at baseline (visit 1). From symptoms recorded in the diary cards, the ME group showed statistically significant better scores for nasal congestion (0.72 vs. 1.01; p = 0.017) and mean total nasal symptoms (0.7 vs. 0.9; p = 0.045). At visit 2 (pollen season), lower values were observed in the mini-RQLQ in the ME group, although there were no statistically significant differences between groups in both full analysis set (FAS) and patients completing treatment (PPS) populations. The results obtained in the nasal symptoms domain of the mini-RQLQ at visit 2 showed the highest difference (−0.43; 95% CI: -0.88 to 0.02) for the ME group in the FAS population. The topical microemulsion was safe and well tolerated and no major discomforts were observed. Satisfaction rating with the treatment was similar between the groups. Conclusions: The topical application of the microemulsion is a feasible and safe therapy in the prevention of allergic symptoms, particularly nasal congestion.

Tacrolimus vs. Azathioprine in myasthenia gravis treatment: a multicenter, prospective, randomized, double blind, head to head clinical trial

Current evidences show that tacrolimus could be a good therapeutic option in patients non-responsive to first-line treatments and even it could become one of the first-line drugs for treating MG. Our study will try to determine the effectivity and safety of tacrolimus in 190 myasthenia gravis patients with suboptimal response to azathioprine: after 12 months of treatment they will be randomized to continue with azathioprine or they will be switched to tacrolimus. Patients will follow the allocated treatment during 14 months and the response will be assessed as well as adverse effectsPURPOSE: To compare azathioprine vs. tacrolimus effectivity and safety in MG patients with suboptimal response to azathioprine at 12 monthsDESIGN: A 14 months multicenter, prospective, randomized, double blind, head to head clinical trial

The Analysis of interval censoring and double censoring via Markov chain Monte Carlo methods

L'Anàlisi de la supervivència s'utilitza en diferents camps per analitzar el temps transcorregut entre dos esdeveniments. El que distingeix l'anàlisi de la supervivència d'altres àrees de l'estadística és que les dades normalment estan censurades. La censura en un interval apareix quan l'esdeveniment final d'interès no és directament observable i només se sap que el temps de fallada està en un interval concret. Un esquema de censura més complex encara apareix quan tant el temps inicial com el temps final estan censurats en un interval. Aquesta situació s'anomena doble censura. En aquest article donem una descripció formal d'un mètode bayesà paramètric per a l'anàlisi de dades censurades en un interval i dades doblement censurades així com unes indicacions clares de la seva utilització o pràctica. La metodologia proposada s'ilustra amb dades d'una cohort de pacients hemofílics que es varen infectar amb el virus VIH a principis dels anys 1980's.

Double implementation in a market for indivisible goods with a price constraint

I consider the problem of assigning agents to objects where each agent must pay the price of the object he gets and prices must sum to a given number. The objective is to select an assignment-price pair that is envy-free with respect to the true preferences. I prove that the proposed mechanism will implement both in Nash and strong Nash the set of envy-free allocations. The distinguishing feature of the mechanism is that it treats the announced preferences as the true ones and selects an envy-free allocation with respect to the announced preferences.

Competition and well-being

We study the effects of competition in a context in which people's actions can not be contractually fixed. We find that in such an environment the very presence of competition does neither increase efficiency nor does it yield any payoff gains for the short side of the market. We also find that competition has a strong negative impact on social well-being, the disposition towards others, and individually experienced well-being, the emotional state, of those on the long side of the market. We conjecture that this limits the possibilities of satisfactory interaction in the future and, hence, has negative implications for efficiency in the longer-run

Implementing a double dividend: recycling ecotaxes towards lower labour taxes

In this paper we follow the tradition of applied general equilibrium modelling of the Walrasian static variety to study the empirical viability of a double dividend (green, welfare, and employment) in the Spanish economy. We consider a counterfactual scenario in which an ecotax is levied on the intermediate and final use of energy goods. Under a revenue neutral assumption, we evaluate the real income and employment impact of lowering payroll taxes. To appraise to what extent the model structure and behavioural assumptions may influence the results, we perform simulations under a range of alternative model and policy scenarios. We conclude that a double dividend –better environmental quality, as measured by reduced CO2 emissions, and improved levels of employment– may be an achievable goal of economic policy.

A relative double commutant theorem for hereditary sub-C*-algebras

We prove a double commutant theorem for hereditary subalgebras of a large class of C*-algebras, partially resolving a problem posed by Pedersen[8]. Double commutant theorems originated with von Neumann, whose seminal result evolved into an entire field now called von Neumann algebra theory. Voiculescu proved a C*-algebraic double commutant theorem for separable subalgebras of the Calkin algebra. We prove a similar result for hereditary subalgebras which holds for arbitrary corona C*-algebras. (It is not clear how generally Voiculescu's double commutant theorem holds.)

On punishment and well-being

The existence of punishment opportunities has been shown to cause efficiency in public goods experiments to increase considerably. In this paper we ask whether punishment also has a downside in terms of process dissatisfaction. We conduct an experiment to study the conjecture that an environment with stronger punishment possibilities leads to higher material but lower subjective well-being. The more general motivation for our study stems from the notion that people??s subjective well-being may be affected by the institutional environment they find themselves in. Our findings show that harsher punishment possibilities lead to signficantly higher well-being, controlling for earnings and other relevant variables. People derive independent satisfaction from interacting under the protection of strong punishment possibilities. These results complement the evidence on the neural basis of altruistic punishment reported in de Quervain et al. (2004).

Well-posedness and invariant measures for HJM models with deterministic volatility and Lévy noise

We give sufficient conditions for existence, uniqueness and ergodicity of invariant measures for Musiela's stochastic partial differential equation with deterministic volatility and a Hilbert space valued driving Lévy noise. Conditions for the absence of arbitrage and for the existence of mild solutions are also discussed.