Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction

We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1 cm(-1) of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H + H2 barrier height by 0.1532 kcal/mol and slightly narrows the barrier--with the imaginary frequency increasing by approximately 2%.     

Zur konstruktion bewerteter dicksonscher fastkörper

Zusammenfassung  After a short introduction to the valuation theory of nearfields, we give criteria for when a valuation of a skewfield F is also a valuation of the Dickson nearfield F^K which is derived from F by the coupling K on F. For the construction of examples, a rational function field F =K(t) is given. The set of all prolongations of a valuation v on K to F is well known. Sufficient conditions are given which guarantee that couplings K on F and elements are in this sense compatible so that w is a valuation of the Dickson nearfield F^K. Examples demonstrate the results.

     

Pinning frequencies of the collective modes in alpha-uranium

Uranium is the only known element that features a charge-density wave (CDW) and superconductivity. We report a comparison of the specific heat of single-crystal and polycrystalline alpha-uranium. In the single crystal we find excess contributions to the heat capacity at 41 K, 38 K, and 23 K, with a Debye temperature ThetaD = 265 K. In the polycrystalline sample the heat capacity curve is thermally broadened (ThetaD = 184 K), but no excess heat capacity was observed. The excess heat capacity Cphi (taken as the difference between the single-crystal and polycrystal heat capacities) is well described in terms of collective-mode excitations above their respective pinning frequencies. This attribution is represented by a modified Debye spectrum with two cutoff frequencies, a pinning frequency V0 for the pinned CDW (due to grain boundaries in the polycrystal), and a normal Debye acoustic frequency occurring in the single crystal.     

Optimal Entropy-Transport problems and a new Hellinger–Kantorovich distance between positive measures

Inventiones mathematicae - We develop a full theory for the new class of Optimal Entropy-Transport problems between nonnegative and finite Radon measures in general topological spaces. These...     

Box-modeling of bone and tooth phosphate oxygen isotope compositions as a function of environmental and physiological parameters*

A time-dependent box model is developed to calculate oxygen isotope compositions of bone phosphate as a function of environmental and physiological parameters. Input and output oxygen fluxes related to body water and bone reservoirs are scaled to the body mass. The oxygen fluxes are evaluated by stoichiometric scaling to the calcium accretion and resorption rates, assuming a pure hydroxylapatite composition for the bone and tooth mineral. The model shows how the diet composition, body mass, ambient relative humidity and temperature may control the oxygen isotope composition of bone phosphate. The model also computes how bones and teeth record short-term variations in relative humidity, air temperature and δ¹⁸O of drinking water, depending on body mass. The documented diversity of oxygen isotope fractionation equations for vertebrates is accounted for by our model when for each specimen the physiological and diet parameters are adjusted in the living range of environmental conditions.     

On the Behavior of the Solutions for Certain Linear Autonomous Difference Equations

Certain linear autonomous delay as well as neutral delay difference equations are considered. A class of linear autonomous delay difference equations with continuous variable is also considered. Some results on the behavior of the solutions are established via two distinct positive roots of the corresponding characteristic equation.     

Nonsmooth analysis of doubly nonlinear evolution equations

In this paper we analyze a broad class of abstract doubly nonlinear evolution equations in Banach spaces, driven by nonsmooth and nonconvex energies. We provide some general sufficient conditions, on the dissipation potential and the energy functional, for existence of solutions to the related Cauchy problem. We prove our main existence result by passing to the limit in a time-discretization scheme with variational techniques. Finally, we discuss an application to a material model in finite-strain elasticity.     

Magnetotransport and superconductivity of α-uranium

We have measured the electrical resistivity, magnetoresistance and Hall effect on several new single-crystal samples and one polycrystalline sample of α-U. The residual resistivity ratios of these samples vary from 13 to 315. Matthiessen's law appears to hold above the onset of the charge-density wave phase transitions that begin near 43?K, but not below this temperature. Sharp features at all three charge-density wave transitions are observed and the effects of high magnetic fields on them are presented and discussed. The magnetoresistance is anisotropic, reaches 1000% at 2?K and 18?T and does not exhibit Kohler scaling. The Hall coefficient is positive, independent of magnetic field and slightly temperature dependent above about 40?K in agreement with earlier studies. Below 40?K the Hall coefficient changes sign as the temperature falls, varies with field and becomes much more strongly negative at the lowest temperatures than has been reported. Some of our results suggest that a spin-density wave may coexist with the charge-density wave states. Superconductivity is observed in two of our samples; we argue that it is intrinsic to α-U and suggest that it is consistent with a two-band model. Several parameters characterizing the transport and superconductivity of α-U are estimated.     

CuSO4/sodium ascorbate catalysed synthesis of benzosuberone and 1,2,3-triazole conjugates: Design,synthesis and in vitro anti-proliferative activity

A novel series of conjugates of benzosuberone and 1,2,3-triazole i.e. 3-(4-phenyl-1H-1,2,3-triazol-1-yl)propyl-9-chloro-2,3-dimethyl-6,7-dihydro-5H-benzo[7]annulene-8-carboxylic acids (8a-j) were synthesized in good to excellent yields catalysed by CuSO₄ under milder reaction conditions and evaluated for their anti-proliferative activity. The structural elucidation of the prepared compounds was carried out using IR, ¹H NMR, ¹³C NMR and Mass spectral analysis. The newly synthesized derivatives (8a-j) were evaluated for their anti-proliferative activity against four human cell lines and the novel derivatives showed moderate to excellent activity. The obtained results suggest that these compounds can be considered as new hits for anti-proliferative drug development programme and further SAR studies can help obtain better anticancer agents.