New characterizations of the Owen and Banzhaf–Owen values using the intracoalitional balanced contributions property

In this paper, several characterizations of the Owen and the Banzhaf–Owen values are provided. All the characterizations make use of a property based on the principle of balanced contributions. This property is called the intracoalitional balanced contributions property and was defined by Calvo et al. (Math Soc Sci 31:171–182, 1996).     

Improved expressions for performance parameters for complex filters

Improved expressions are given for the performance parameters for transverse and axial gains for complex pupil filters. These expressions can be used to predict the behavior of filters that give a small axial shift in the focal intensity maximum and also predict the changes in gain for different observation planes.     

Reactivity of Ti(IV) species hosted in TS-1 towards H2O2-H2O solutions investigated by ab initio cluster and periodic approaches combined with experimental XANES and EXAFS data: a review and new highlights

This work is intended to underline how the most-advanced experimental and theoretical physical chemistry tools must be used synergistically to understand the reactivity of Ti-silicalite-1 (TS-1) in an important number of low-temperature oxidation reactions with aqueous H(2)O(2) as the oxidant. Literature results are carefully reviewed and accompanied with new, unpublished highlights of both experimental and computational origin. The first part of this work is devoted to a discussion of the defective nature of the material and to the synergic role played by Si vacancies and Ti insertion in the framework. A summary of the experimental Ti-K-edge EXAFS and XANES literature concerning the activated material in vacuo conditions is then presented and compared to the corresponding Ti geometries obtained by ab initio calculations. From such a comparison, the excellent agreement between experiment and theory is evident. A very good agreement is also obtained for the interaction with water and ammonia. For both H(2)O and NH(3), the agreement is due to the possibility to perform experiments in which the probe molecule is dosed from the gas phase, thus allowing to reach the 1 : 1 (or 1 : 2) ratio between the adsorbing Ti sites and the adsorbed molecule. Then, interaction with hydrogen peroxide is discussed, underlining the problems faced in reaching a common view between experimental and theoretical results, owing to the difficulties both in performing experiments where anhydrous H(2)O(2) is dosed on TS-1, and in taking into account the role played by the aqueous medium in the reactivity of Ti(iv) centres toward H(2)O(2) using ab initio calculations. Only once such difficulties have been overcome, by increasing the complexities of both experiments and ab initio models, is a joint-view finally obtained. Where needed, comparison with other experimental results (X-ray and neutron diffraction, NMR, IR, Raman, UV-vis and resonant Raman) is made.     

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

A parallel implementation is presented of a series of algorithms for the evaluation of several one‐electron properties of large molecular and periodic (of any dimensionality) systems. The electron charge and momentum densities of the system, the electrostatic potential, X‐ray structure factors, directional Compton profiles can be effectively evaluated at low computational cost along with a full topological analysis of the electron charge density (ECD) of the system according to Bader's quantum theory of atoms in molecules. The speedup of the parallelization of the different algorithms is presented. The search of all symmetry‐irreducible critical points of the ECD of the crystallized crambin protein and the evaluation of all the corresponding bond paths, for instance, would require about 32 days if run in serial mode and reduces to less than 2 days when run in parallel mode over 32 processors. © 2015 Wiley Periodicals, Inc.     

10β‐Acetoxy‐8α,9α‐epoxy‐14β‐hydroxy‐7‐oxodolastane – A New Diterpene Isolated from the Brazilian Brown Macroalga Canistrocarpus cervicornis

Chemical investigation on the nonpolar extract of the Brazilian brown alga Canistrocarpus cervicornis (Dictyotaceae) has led to the isolation of a new diterpene 1 and four known seco‐dolastane diterpenes 2 – 5 . Their chemical structures were elucidated by 1D‐ and 2D‐NMR spectroscopy, and the data was compared with the literature. A full X‐ray diffraction analysis confirmed the absolute configuration of 1 .     

Discrete Magnesium Hydride Aggregates: A Cationic Mg13H18 Cluster Stabilized by NNNN‐Type Macrocycles

Large magnesium hydride aggregates [Mg₁₃(Me₃TACD)₆(μ₂‐H₁₂)(μ₃‐H₆)][A]₂ ((Me₃TACD)H=1,4,7‐trimethyl‐1,4,7,10‐tetraazacyclododecane; A=AlEt₄, AlnBu₄, B{3,5‐(CF₃)₂C₆H₃}₄) were synthesized stepwise from alkyl complexes [Mg₂(Me₃TACD)R₃] (R=Et, nBu) and phenylsilane in the presence of additional Mg^II ions. The central magnesium atom is octahedrally coordinated by six hydrides as in solid α‐MgH₂ of the rutile type. Further coordination to six magnesium atoms leads to a substructure of seven edge‐sharing octahedra as found in the hexagonal layer of brucite (Mg(OH)₂). Upon protonolysis in the presence of 1,2‐dimethoxyethane (DME), this cluster was degraded into a tetranuclear dication [Mg₂(Me₃TACD)(μ‐H)₂(DME)]₂[A]₂.     

Role of interfaces in shock-induced plasticity in Cu/Nb nanolaminates

We investigate deformation of pure Cu, pure Nb and 30?nm Cu/30?nm Nb nanolaminates induced by high strain rate shock loading. Abundant dislocation activities are observed in shocked pure Cu and Nb. In addition, a few deformation twins are found in the shocked pure Cu. In contrast, in shocked Cu/Nb nanolaminates, abundant deformation twins are found in the Cu layers, but only dislocations in the Nb layers. High resolution transmission electron microscopy reveals that the deformation twins in the Cu layers preferentially nucleate from the Cu(112)//Nb(112) interface habit planes rather than the predominant Cu(111)//Nb(110) interface planes. Our comparative study on the shock-induced plastic deformation of the pure metals (Cu and Nb) and the Cu/Nb nanolaminates underscores the critical role of heterogeneous phase interfaces in the dynamic deformation of multilayer materials.