ERKALE—A flexible program package for X‐ray properties of atoms and molecules

ERKALE is a novel software program for computing X‐ray properties, such as ground‐state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree–Fock or density‐functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange‐correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes. © 2012 Wiley Periodicals, Inc.     

Diphenoxo-bridged Ni(II)Ln(III) dinuclear complexes as platforms for heterotrimetallic (Ln(III)Ni(II))2Ru(III) systems with a high-magnetic-moment ground state: synthesis, structure, and magnetic properties

The first examples of pentanuclear heterotrimetallic [(LnNi)(2)Ru] [Ln(3+) = Gd (1) and Dy (2)] complexes were prepared and magnetostructurally characterized. They exhibit ferromagnetic interactions, leading to a high-magnetic-moment ground state.     

The attenuated ray transform for connections and Higgs fields

We show that for a simple surface with boundary the attenuated ray transform in the presence of a unitary connection and a skew-Hermitian Higgs field is injective modulo the natural obstruction for functions and vector fields. We also show that the connection and the Higgs field are uniquely determined by the scattering relation modulo a gauge transformation. The proofs involve a Pestov type energy identity for connections together with holomorphic gauge transformations which arrange the curvature of the connection to have definite sign.     

An Analytical Model for Capillary Pressure–Saturation Relation for Gas–Liquid System in a Packed-Bed of Spherical Particles

Capillary pressure is considered in packed-beds of spherical particles. In the case of gas–liquid flows in packed-bed reactors, capillary pressure gradients can have a significant influence on liquid distribution and, consequently, on the overall reactor performance. In particular, capillary pressure is important for non-uniform liquid distribution, causing liquid spreading as it flows down the packing. An analytical model for capillary pressure–saturation relation is developed for the pendular and funicular regions and the factors affecting capillary pressure in the capillary region are discussed. The present model is compared to the capillary pressure models of Grosser et al. (AIChE J., 34:1850–1860, 1988) and Attou and Ferschneider (Chem. Eng. Sci., 55:491–511, 2000) and to the experiments of Dodds and Srivastava (Part Part Syst. Charact., 23:29–39, 2006) and Dullien et al. (J. Colloid Interface Sci., 127:362–372, 1989). The non-homogeneity of real packings is considered through particle size and porosity distributions. The model is based on the assumption that the particles are covered with a liquid film, which provides hydrodynamic continuity. This makes the model more suitable for porous or rough particles than for non-porous smooth particles. The main improvements of the present model are found in the pendular region, where the liquid dispersion due to capillary pressure gradients is most significant. The model can be used to improve the hydrodynamic models (e.g., CFD and cellular automata models) for packed-bed reactors, such as trickle-bed reactors, where gas, liquid, and solid phases are present. Models for such reactors have become quite common lately (Sáez and Carbonell, AIChE J., 31:52–62, 1985; Holub et al., Chem. Eng. Sci, 47, 2343–2348, 1992; Attou et al., Chem. Eng. Sci., 54:785–802, 1999; Iliuta and Larachi, Chem. Eng. Sci., 54:5039–5045, 1999, IJCRE 3:R4, 2005; Narasimhan et al., AIChE J., 48:2459–2474, 2002), but they still lack proper terms causing liquid dispersion.     

200～1 100 nm光响应测试系统的研制

设计并制作了２００～１１００ｎｍ的光响应测试系统,该系统工作稳定可靠,并可消除光源拌动和突发性光源对测试的影响。     

Quenched Normal Approximation for Random Sequences of Transformations

Journal of Statistical Physics - The study and analysis of real-world social, communication, information and citation networks for understanding their structure and identifying interesting patterns...     

Harnack's inequality for a nonlinear eigenvalue problem on metric spaces

We prove Harnack's inequality for first eigenfunctions of the p-Laplacian in metric measure spaces. The proof is based on the famous Moser iteration method, which has the advantage that it only requires a weak (1,p)-Poincaré inequality. As a by-product we obtain the continuity and the fact that first eigenfunctions do not change signs in bounded domains.     

A 14b 100-MS/s Time-Interleaved A/D Converter

This article presents a 14-bit, 100-MS/s time-interleaved pipeline ADC, which samples input signal from 210-MHz IF-band. Digital self-calibration is employed to compensate gain mismatch and offset between time-interleaved channels as well as mismatches arise from a single ADC channel. A timing skew-insensitive parallel S/H circuit is utilized in order to avoid timing skew between parallel ADC channels. The ADC, fabricated in a 0.35-μm BiCMOS (SiGe) takes an area of 10.2 mm², reaches an ENOB of 11.4 bits with a 79.9-dB SFDR at 192.5-MHz input and draws 1.4 W from a 3.0-V supply.     

A computational and experimental study of the structures and Raman and 77Se NMR spectra of SeX3+ and SeX2 (X = Cl, Br, I): FT-Raman spectrum of (SeI3)[AsF6

The ability of MP2, B3PW91 and PBE0 methods to produce reliable predictions in structural and spectroscopic properties of small selenium-halogen molecules and cations has been demonstrated by using 6-311G(d) and cc-pVTZ basis sets. Optimized structures and vibrational frequencies agree closely with the experimental information, where available. Raman intensities are also well reproduced at all levels of theory. Calculated GIAO isotropic shielding tensors yield a reasonable linear correlation with the experimental chemical shift data at each level of theory. The largest deviations between calculated and experimental chemical shifts are found for selenium-iodine species. The agreement between observed and calculated chemical shifts for selenium-iodine species can be improved by inclusion of relativistic effects using the ZORA method. The best results are achieved by adding spin-orbit correction terms from ZORA calculations to nonrelativistic GIAO isotropic shielding tensors. The calculated isotropic shielding tensors can be utilized in the spectroscopic assignment of the 77Se chemical shifts of novel selenium-halogen molecules and cations. The experimental FT-Raman spectra of (SeI3)[AsF6] in the solid state and in SO2(l) solution are also reported.     

Solid-phase synthesis of 1,2,3-triazoles via 1,3-dipolar cycloaddition

The solid-phase synthesis of 1,2,3-triazoles via 1,3-dipolar cycloaddition of polymer-bound azides to various alkynes is reported. Polymer-bound azides were synthesized from polymer-bound halides and sodium azide and reacted with alkynes to produce polymer-bound 1,2,3-triazoles. Cleavage of the triazoles was performed with trifluoroacetic acid. A traceless synthesis of 1,2,3-triazoles was developed using 2-methoxy-substituted resin (polymer-bound 4-hydroxy-2-methoxybenzyl alcohol). In addition, a synthesis of 4-hydroxybenzyl-substituted 1,2,3-triazoles from the bromo-Wang resin (4-(bromomethyl)phenoxymethyl polystyrene) was achieved.