Paraboloidal shells of revolution are commonly used in advanced aerospace, civil and telecommunication structures, e.g., antennas, reflectors, mirrors, rocket fairings, nozzles, solar collectors, dome structures, etc. A structronic shell system is defined as an elastic shell embedded, bonded or laminated with distributed piezoelectric sensors and actuators and it is governed by either in situ o...

The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculations are derived and implemented for spin-restricted closed shell (RMP2), Z-averaged spin-restricted open shell (ZAPT2), and spin-unrestricted open shell (UMP2) cases. Using these methods, the geometries of the S(0) ground state and the T(1) state of th...

The M16 family of zinc peptidases comprises a pair of homologous domains that form two halves of a "clam-shell" surrounding the active site. The M16A and M16C subfamilies form one class ("peptidasomes"): they degrade 30-70 residue peptides, and adopt both open and closed conformations. The eukaryotic M16B subfamily forms a second class ("processing proteases"): they adopt a single partly-open c...

Low-energy M1 strength functions of ^{60,64,68}Fe are determined on the basis of large-scale shell-model calculations with the goal to study their development from the bottom to the middle of the neutron shell. We find that the zero-energy spike, which characterizes nuclei near closed shells, develops toward the middle of the shell into a bimodal structure composed of a weaker zero-energy spike...

Shell growth, reproduction, and natural mortality of the giant clam Tridacna maxima were characterized over a two-year-period in the lagoon of the high island of Tubuai (Austral Archipelago) and in the semi-closed lagoon of Tatakoto (Tuamotu Archipelago) in French Polynesia. We also recorded temperature, water level, tidal slope, tidal range, and mean wave height in both lagoons. Lower lagoon a...

In the framework of spherical geometry for jellium and local spin density approximation, we have obtained the equilibrium rs values, r̄s(N, ζ), of neutral and singly ionized “generic” N -electron clusters for their various spin polarizations, ζ. Our results reveal that r̄s(N, ζ) as a function of ζ behaves differently depending on whether N corresponds to a closed-shell or an openshell cluster. Th...

The diradical characters (y) and third-order nonlinear optical (NLO) properties of open-shell quinoidal oligothiophene derivatives with phenoxyl groups, and the corresponding reduced (hydrogenated)-state oligomers, are investigated by using the broken-symmetry density functional theory method. The oxidized (dehydrogenated) states are predicted to have an open-shell singlet ground state and thei...

Multishelled NiO hollow microspheres for high-performance supercapacitors have been prepared and the formation mechanism has been investigated. By using resin microspheres to absorb Ni(2+) and subsequent proper calcinations, the shell numbers, shell spacing and exterior shell structure were facilely controlled via varying synthetic parameters. Particularly, the exterior shell structure that acc...

Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...

We present results on the growth of CdTe-HgTe core-shell nanowires, a realization of a quasi-one-dimensional heterostructure of the topological insulator HgTe. The growth is a two step process consisting of the growth of single crystalline zinc blende CdTe nanowires with the vapor-liquid-solid method and the overgrowth of these wires with HgTe such that a closed shell is formed around the CdTe ...