Hidden Gems: systematically searching electronic databases for research publications for social work and social care.

Context: Electronic bibliographic databases are a key source for professional publications about social work and community care more generally. This article describes and evaluates a method of identifying relevant articles as part of a systematic review of research evidence. Decision making about institutional and home care services for older people is used as an example. Method: Four databases (Social Science Citation Index, Medline, CINAHL, and Caredata) that abstract publications relevant to health and social services were searched systematically to identify relevant research studies. The items retrieved were appraised independently using a standard form developed for the purpose. The searches were compared in terms of sensitivity, precision, overlap between databases, and inter-rater reliability. Results: The search retrieved 525 articles, of which 276 were relevant. The four databases retrieved 55%, 41%, 19%, and 1% of the relevant articles respectively, achieving these sensitivities with precision levels of 54%, 48%, 84% and 94%. The databases retrieved 116, 73, 24 and 15 unique relevant articles respectively, showing the need to use a range of databases. Discussion: A general approach to creating a search to retrieve relevant research has been developed. The development of an international, indexed database dedicated to literature relevant to social services is a priority to enable progress in evidence-based policy and practice in social work. Editors and researchers should consider using structured abstracts in order to improve the retrieval and dissemination of research.

A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization and Electronic Structure of the Redox States

We have carried out extensive density functional theory (DFT) calculations for possible redox states of the active center in Fe-only hydrogenases. The active center is modeled by [(H(CH(3))S)(CO)(CN(-))Fe(p)(mu-DTN)(mu-CO)Fe(d)(CO)(CN(-))(L)](z) (z is the net charge in the complex; Fe(p)= the proximal Fe, Fe(d) = the distal Fe, DTN = (-SCH(2)NHCH(2)S-), L is the ligand that bonds with the Fed at the trans position to the bridging CO). Structures of possible redox states are optimized, and CO stretching frequencies are calculated. By a detailed comparison of all the calculated structures and the vibrational frequencies with the available experimental data, we find that (i) the fully oxidized, inactive state is an Fe(II)-Fe(II) state with a hydroxyl (OH(-)) group bonded at the Fe(d), (ii) the oxidized, active state is an Fe(II)-Fe(l) complex which is consistent with the assignment of Cao and Hall (J. Am. Chem. Soc. 2001, 123, 3734), and (iii) the fully reduced state is a mixture with the major component being a protonated Fe(l)-Fe(l) complex and the other component being its self-arranged form, Fe(II)-Fe(II) hydride, Our calculations also show that the exogenous CO can strongly bond with the Fe(II)-Fe(l) species, but cannot bond with the Fe(l)-Fe(l) complex. This result is consistent with experiments that CO tends to inhibit the oxidized, active state, but not the fully reduced state. The electronic structures of all the redox states have been analyzed. It is found that a frontier orbital which is a mixing state between the e(g) of Fe and the 2pi of the bridging CO plays a key role concerning the reactivity of Fe-only hydrogenases: (1) it is unoccupied in the fully oxidized, inactive state, half-occupied in the oxidized, active state, and fully occupied in the fully reduced state; (ii) the e(g)-2pi orbital is a bonding state, and this is the key reason for stability of the low oxidation states, such as Fe(l)-Fe(l) complexes; and (iii) in the e(g)-2pi orbital more charge accumulates between the bridging CO and the Fe(d) than between the bridging CO and the Fe(p), and the occupation increase in this orbital will enhance the bonding between the bridging CO and the Fe(d), leading to the bridging-CO shift toward the Fe(d).

A Tunable Split Resonator Method for Non-destructive Permittivity Characterization

The split cylinder resonator method is improved for nondestructive and accurate measurement for low permittivity materials at multiple frequency points. The dielectric constants of flat substrate materials are calculated based on a rigorous mode match analysis of the TE/sub 011/ mode. The loss tangent is also approximately calculated. The dielectric properties of two commercial substrates have been measured at multiple frequencies. The results demonstrate that this technology is capable of accurately characterizing the dielectric properties of flat substrate materials versus frequency in a nondestructive way.

Bandstructure approach to near edge structure

We review the current state of the art in EELS fingerprinting by computer simulation, focusing on the bandstructure approach to the problem. Currently calculations are made using a one electron theory, but we describe in principle the way to go beyond this to include final state effects. We include these effects within the one electron framework using the Slater transition state formula and assess the errors involved. Two examples are then given which illustrate the use of the one electron approximation within density functional theory. Our approach is to combine predicted atomic structure with predicted electronic structure to assist in fingerprinting of complex crystal structures.

Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability

An electronically polarizable model has been developed for the ionic liquid 1-ethyl-3-methylimidazolium nitrate (EMIM+/NO3-), Molecular dynamics simulation studies were then performed on both the polarizable and nonpolarizable versions of the model. Comparisons of shear viscosity and diffusion constants at 400 K show that the effects of polarizability are quite substantial and the polarizable model results are in better agreement with the experimental values.