OBJECTIVE To determine what, how, for whom, why, and in what circumstances educational interventions improve the delivery of nutrition care by doctors and other healthcare professionals work. DESIGN Realist synthesis following a published protocol and reported following Realist and Meta-narrative Evidence Synthesis: Evolving Standards (RAMESES) guidelines. A multidisciplinary team searched ME...

OBJECTIVES This evidence review was conducted to understand how and why workforce development interventions can improve the skills and care standards of support workers in older people's services. DESIGN Following recognised realist synthesis principles, the review was completed by (1) development of an initial programme theory; (2) retrieval, review and synthesis of evidence relating to inte...

Ab initio and DFT calculations reveal that both imidoyl and thioyl radicals add to the nitrogen end of methanimine through simultaneous SOMO-π*(imine), SOMO-π(imine), SOMO-LP(N) and π*(radical)-LP(N) interactions between the radical and the imine. At the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVTZ level of theory, barriers of 13.8 and 26.1 kJ mol(-1) are calculated for the attack of the methylimidoyl ra...

Computational results are reported for the ground and low-lying excited electronic states of Al(3)(-) and Al(3) and compared with the available spectroscopic data. In agreement with previous assignments, the six photodetachment transitions observed in the vibrationally resolved 488 nm photoelectron spectrum of Al(3)(-) are assigned as arising from the ground X (1)A(1) (')((1)A(1)) and excited (...

The effects of weak intermolecular interactions on 10 vibrational normal modes of pyrimidine are investigated by Raman spectroscopy and electronic structure computations. Hydrogen-bonded networks of water induce a shift to higher energy in certain normal modes of pyrimidine with increasing water concentration, while other modes are relatively unaffected. Pyrimidine molecules also exhibit weak C...

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

The credit crisis of 2007 and 2008 has thrown much focus on the models used to price mortgage backed securities. Many institutions have relied heavily on the credit ratings provided by credit agency. The relationships between management of credit agencies and debt issuers may have resulted in conflict of interest when pricing these securities which has lead to incorrect risk assumptions and val...

Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31 G(d) density functional theory method. The optimized geometry clearly demonstrates cyclo...

We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...

BACKGROUND Female genital mutilation/cutting (FGM/C) is a traditional practice which involves the partial or total removal or other injury to the female genital organs for non-medical reasons. Although current trends indicate that the practice is becoming less prevalent, as many as 30 million girls may still be at risk of FGM/C. Given the associated risks and violation of the human rights of gi...