The xraylib library for X-ray–matter interactions. Recent developments

This work presents the recent developments of xraylib, an ANSI C library that provides convenient access to a large number of X-ray related databases, with a focus on quantitative X-ray fluorescence applications. The enhancements include improved X-ray fluorescence production cross sections that take into account cascade effects and M-lines, as well as revised line energies, atomic level widths, Compton broadening profiles etc. A full overview of the complete application programming interface is presented.     

Moving the frontiers in solution and solid-state bioNMR

A major research field in mechanistic systems biology is represented by the development of methods for investigating the structural and dynamic features of systems with multiple interacting components, in order to understand their function. A combination of NMR techniques can be used in such respect, among which the employment of paramagnetic metal ions, ¹³C direct detection, and solid-state NMR, possibly supported by other techniques like small angle X-ray scattering. Among the results, the information on the conformational heterogeneity experienced by multicomponent systems in solution can be mentioned. The structural and functional characterization of large biological systems, not affordable with standard solution NMR techniques, can be tackled through a synergistic use of solution and MAS solid-state NMR. ¹³C direct detection NMR spectroscopy is on the other hand advantageous for improving the quality and quantity of observed nuclear signals, for their intrinsically smaller linewidths and larger signal breadth. Details on these approaches are reviewed here.     

S‐asymptotically ω‐periodic solutions for semilinear Volterra equations

We study S‐asymptotically ω‐periodic mild solutions of the semilinear Volterra equation u′(t)=(a* Au)(t)+f(t, u(t)), considered in a Banach space X, where A is the generator of an (exponentially) stable resolvent family. In particular, we extend the recent results for semilinear fractional integro‐differential equations considered in (Appl. Math. Lett. 2009; 22:865–870) and for semilinear Cauchy problems of first order given in (J. Math. Anal. Appl. 2008; 343(2): 1119–1130). Applications to integral equations arising in viscoelasticity theory are shown. Copyright © 2010 John Wiley & Sons, Ltd.     

Vibrational Spectra of Dimethyldithiophosphinate Anion: (CH3)2PS2

Abstract

The infrared and Raman spectra of dimethyldithiophosphinate anion (CH₃)₂PS₂ were measured and the vibrational modes for the anion complex were assigned. A Normal Coordinate Analysis in the Modified General Valence Force Field (MGVFF) approximation was carried out assuming C_2v symmetry. Ab Initio Calculations at RHF and MP2 level were also carried out for the anion geometry as well as for its frequencies, intensities and force constants.     

An integrated experimental and theoretical investigation of the vibrational modes and molecular structure of a new Cu(II)–phosphocreatine complex

A new complex of Cu(II) of stoichiometry [Cu(PCr)(H₂O)] was prepared from aqueous solution at pH 6. Its synthesis, characterization, thermogravimetric, vibrational spectroscopy, and electron paramagnetic resonance analyses were described and suggest that phosphocreatine (PCr) in solid state is acting as a tridentate ligand (the nitrogen atom of the guanidine group and the oxygen atoms of the phosphate group and the carboxylate group being the donor atoms). The fourth position is occupied by a water molecule. These results were confirmed through computational calculations (DFT/B3LYP:6-311G theoretical procedure). The tetra coordination of Cu(II) arranged in a quadratic planar geometry was found to be more stable in the DFT calculations. The calculated vibrational spectrum agrees well with the FT-IR experimental spectrum.