Structure of norbornene-fused 3,1-oxazine double cycloadducts

Pentacyclic isoxazolines were obtained by the cycloaddition of benzonitrile oxide to norbornene-azetidinone-fused 3,1-oxazines. The constitutions of two of the isomers obtained, and the configurations and conformations of all products, were determined by means of ¹H and ¹³C NMR spectroscopy and DNOE experiments.     

Integration and propagation of a multi-criteria decision making model in constraint programming

In this paper we propose a general integration scheme for a Multi-Criteria Decision Making model of the Multi-Attribute Utility Theory in Constraint Programming. We introduce the Choquet integral as a general aggregation function for multi-criteria optimization problems and define the Choquet global constraint that propagates this function during the Branch-and-Bound search. Finally the benefits of the propagation of the Choquet constraint are evaluated on the examination timetabling problem.     

A Verified Optimization Technique to Locate Chaotic Regions of Hénon Systems

We present a new verified optimization method to find regions for Hénon systems where the conditions of chaotic behaviour hold. The present paper provides a methodology to verify chaos for certain mappings and regions. We discuss first how to check the set theoretical conditions of a respective theorem in a reliable way by computer programs. Then we introduce optimization problems that provide a model to locate chaotic regions. We prove the correctness of the underlying checking algorithms and the optimization model. We have verified an earlier published chaotic region, and we also give new chaotic places located by the new technique.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Generation of 3rd and 5th harmonics in a thin superconducting film by temperature oscillations and isothermal nonlinear current response

The generation of harmonics of the voltage response is considered when an AC current is applied through a superconducting film above T_c. It is shown that almost at all temperatures the mechanism of the temperature oscillations created by the AC current and the temperature dependence of the resistance dominates over the isothermal nonlinear electric conductivity. Only in a narrow critical region close to T_c the latter is essential for the generation of the harmonics. A detailed investigation of harmonics generation provides an accurate method for measuring the thermal boundary conductance between the film and the insulating substrate. The critical behaviour of the third harmonic will give a new method for the determination of the lifetime of metastable Cooper pairs above T_c. The comparison of the calculated fifth harmonics of the voltage with the experiment is proposed as an important test for the applicability of the employed theoretical models. Received 8 September 2001     

Difference between canonical and grand canonical ensembles in discrete lattice gas models

We calculate the site occupation probabilities of one-dimensional lattice gas models within the canonical and grand canonical ensembles. The appearing differences do not vanish if we increase the system size keeping the site energies discrete. In this way one can explain the surprising numerical results of Barszczak and Kutner. This effect in the single-site occupation number disappears in higher dimensions.     

Orderings of uniquely colorable hypergraphs

For a mixed hypergraph H=(X,C,D), where C and D are set systems over the vertex set X, a coloring is a partition of X into ‘color classes’ such that every C∈C meets some class in more than one vertex, and every D∈D has a nonempty intersection with at least two classes. A vertex-orderx₁,x₂,…,x_n on X (n=|X|) is uniquely colorable if the subhypergraph induced by {x_j:1?j?i} has precisely one coloring, for each i (1?i?n). We prove that it is NP-complete to decide whether a mixed hypergraph admits a uniquely colorable vertex-order, even if the input is restricted to have just one coloring. On the other hand, via a characterization theorem it can be decided in linear time whether a given color-sequence belongs to a mixed hypergraph in which the uniquely colorable vertex-order is unique.     

Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol-gel nanofilms

In this paper we present spectroscopic properties of doped and undoped titanium dioxide (TiO₂) as nanofilms prepared by the sol-gel process with rhodamine 6G doping and studied by photoacoustic absorption, excitation and emission spectroscopy. The absorption spectra of TiO₂ thin films doped with rhodamine 6G at very low concentration during their preparation show two absorption bands, one at 2.3 eV attributed to molecular dimmer formation, which is responsible for the fluorescence quenching of the sample and the other at 3.0 eV attributed to TiO₂ absorption, which subsequently yields a strong emission band at 600 nm. The electronic band structure and optical properties of the rutile phase of TiO₂ are calculated employing a fully relativistic, full-potential, linearized, augmented plane-wave (FPLAPW) method within the local density approximation (LDA). Comparison of this calculation with experimental data for TiO₂ films prepared for undoped sol-gels and by sputtering is performed.     

Almost global existence for Hamiltonian semilinear Klein‐Gordon equations with small Cauchy data on Zoll manifolds

This paper is devoted to the proof of almost global existence results for Klein‐Gordon equations on Zoll manifolds (e.g., spheres of arbitrary dimension) with Hamiltonian nonlinearities, when the Cauchy data are smooth and small. The proof relies on Birkhoff normal form methods and on the specific distribution of eigenvalues of the Laplacian perturbed by a potential on Zoll manifolds. © 2007 Wiley Periodicals, Inc.