Trace Functionals for a Class of Pseudo-Differential Operators in R n

In this paper we define trace functionals on the algebra of pseudo-differential operators with cone-shaped exits to infinity. Furthermore, we improve the Weyl formula on the asymptotic distribution of eigenvalues and make use of it in order to establish inclusion relations between the interpolation normed ideals of compact operators in L ²(R ⁿ ) and the above operator classes.     

Probing the Conformational Stability of Two Different Copper Proteins: A Dynamic Fluorescence Study on Azurin and Ascorbate Oxidase

Tryptophan fluorescence is extremely useful to monitor structural conformational transitions in proteins. Denaturant-induced unfolding of azurin and ascorbate oxidase has been studied by dynamic fluorescence measurements in the frequency domain and the results have been interpreted in terms of continuous distribution of lifetimes. The data add new information on the unfolding mechanism that was previously analyzed by steady-state emission spectroscopy. In particular, the existence of multiple, parallel unfolding pathways may be envisaged and correlated, in both cases, to the two protein structures. The effect of metal depletion has been also characterized by fluorescence lifetime measurements. In the case of azurin, a monomeric protein, the data demonstrate that copper removal yields a totally different unfolding pathways with respect to the holo protein, indicating that metal ion plays a fundamental structural role in the wild type, native protein. In the case of ascorbate oxidase a dimer of 140 kDa, only minor effects have been detected by copper removal. However, the analysis of the fluorescence decay in presence of different amounts of guanidinium hydrochloride gives new important insights on the unfolding intermediates. In particular the data support the hypothesis of a partial exposure of an outer layer of dimer at intermediate denaturant concentration. This ability of dynamic fluorescence to pinpoint the presence of structural micro-heterogeneity in the unfolding pathways of proteins demonstrates the greater power of this technique compared to the most commonly used steady-state measurements.     

Two hardening mechanisms in single crystal thin films studied by discrete dislocation plasticity

Two-dimensional discrete dislocation plasticity simulations of the evolution of thermal stress in single crystal thin films on a rigid substrate are used to study size effects. The relation between the residual stress and the dislocation structure in the films after cooling is analyzed using dislocation dynamics. A boundary layer characterized by a high stress gradient and a high dislocation density is found close to the impenetrable film-substrate interface. There is a material-dependent threshold film thickness above which the dislocation density together with the boundary layer thickness and stress state are independent of film thickness. In such films the stress outside the boundary layer is on average very low, so that the film-thickness-independent boundary layer is responsible for the size effect. A larger size effect is found for films thinner than the threshold thickness. The origin of this size effect stems from nucleation activity being hindered by the geometrical constraint of the small film thickness, so that by decreasing film thickness, the dislocation density decreases while the stress in the film increases. The size dependence is only described by a Hall–Petch type relation for films thicker than the threshold value.     

Investigation of the guided modes in anisotropic diffused slab waveguide with embedded metal layer

Abstract

The optical characteristics of the TE and TM guided modes of a multilayer anisotropic two-dimensional waveguide are investigated by using the field component transformation matrix, and also taking into account the substrate intrinsic dispersion. The embedded thin metal layer effects on the propagation constant for both lossless approximated and exact solutions are presented. The lossless approach is accurate enough for the TE waves, but it is not for the TM ones, which exhibit changes of about 10^?6 for the equivalent index. The TM modes also present attenuation constant changes between the lossy and weakly-lossy solutions of the order of 9 dB/cm. Several complex field component mappings are drawn, and the surface plasma waves are also examined.     

The Nature of Community OR

This paper outlines the results of a study undertaken to investigate the nature of Community Operational Research (COR). The objective was to contact the people involved in COR through a series of personal interviews and a questionnaire survey, in order to clarify many of the issues that have emerged within the profession relating to the practice of OR within the community and voluntary sector. A total of 20 individuals were successfully contacted, and they have been responsible for at least two-thirds of the projects in the COR area.     

Information Network Modeling for U.S. Banking Systemic Risk

In this work we investigate whether information theory measures like mutual information and transfer entropy, extracted from a bank network, Granger cause financial stress indexes like LIBOR-OIS (London Interbank Offered Rate-Overnight Index Swap) spread, STLFSI (St. Louis Fed Financial Stress Index) and USD/CHF (USA Dollar/Swiss Franc) exchange rate. The information theory measures are extracted from a Gaussian Graphical Model constructed from daily stock time series of the top 74 listed US banks. The graphical model is calculated with a recently developed algorithm (LoGo) which provides very fast inference model that allows us to update the graphical model each market day. We therefore can generate daily time series of mutual information and transfer entropy for each bank of the network. The Granger causality between the bank related measures and the financial stress indexes is investigated with both standard Granger-causality and Partial Granger-causality conditioned on control measures representative of the general economy conditions.     

Highly reduced iron-doped lithium niobate for optoelectronic tweezers

We investigate the applicability of highly reduced lithium niobate samples doped with iron for the use as optoelectronic tweezers. Increasing the reduction degree of Fe-doped lithium niobate is well known to increase the photoconductivity and reduce the writing time of internal space-charge fields. Based on our measurements of the photorefractive properties, we determine the optimal conditions for dielectrophoretic trapping and present the application of Fe-doped lithium niobate as optoelectronic tweezers. For higher reduction degrees, an unexpected decrease in the photovoltaic current density and the saturation space-charge field is reported.     

Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics

A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap) is accurately assessed within ground-state density-functional theory via a novel penalty functional for oxidation-reduction reactions that appropriately acts on the electronic degrees of freedom alone. The self-interaction error intrinsic to common exchange-correlation functionals is also corrected by the same penalty functional. The diabatic free-energy surfaces are then constructed from umbrella sampling on large ensembles of configurations. As a paradigmatic case study, the self-exchange reaction between ferrous and ferric ions in water is studied in detail.     

Electronic-enthalpy functional for finite systems under pressure

We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system studied via the ground-state minimization of the functional E+PV(q), where V(q) is the quantum volume enclosed by a charge isosurface. The Hellmann-Feynman theorem applies, and assures that the ionic equations of motion follow an isoenthalpic dynamics. No pressurizing medium is explicitly required, while coatings of environmental ions or ligands can be introduced if chemically relevant. We apply this novel approach to the study of group-IV nanoparticles during a shock wave, highlighting the significant differences in the plastic or elastic response of the diamond cage under load, and their potential use as novel nanostructured impact-absorbing materials.