BACKGROUND In examining an initiative to develop and implement new cancer diagnostic pathways in two English localities, this paper evaluates 'what works' and examines the role of researchers in facilitating knowledge translation amongst teams of local clinicians and policy-makers. METHODS Using realist evaluation with a mixed methods case study approach, we conducted documentary analysis of ...

Two different conformational isomers of propanal, cis and gauche, are investigated by the vacuum-UV mass-analyzed threshold ionization (VUV-MATI) spectroscopy to give accurate adiabatic ionization potentials of 9.9997 +/- 0.0006 eV and 9.9516 +/- 0.0006 eV, respectively. cis-Propanal, which is the more stable conformer in the neutral state, becomes less stable in the cation compared to gauche-p...

Motivating operations (MOs) exert a powerful influence over operant relations and hold significant implications for those working in applied settings. In this paper, we describe the concept of the MO and provide "real world" examples. Particular emphasis is given to the concept of the conditioned MO (CMO). Implications for intervention are discussed. It is hoped that this endeavour will encoura...

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...

Most approximations to the exchange-correlation functional of Kohn-Sham density functional theory lead to delocalization errors that undermine the description of charge-transfer phenomena. We explore how various approximate functionals and charge-distribution schemes describe ground-state atomic-charge distributions in the lithium-benzene complex, a model system of relevance to carbon-based sup...

Carbon-carbon coupling in CO molecules is a challenging proposition, and very few main group complexes have been shown to effect this process. A recently reported triply bonded diboryne system (1) is notable for coupling four CO molecules to produce a (bis)boralactone species. The current full quantum chemical computational investigation with density functional theory (DFT) provides important i...

We have reviewed the incidence of bacteriologically or radiologically confirmed acute haematogenous osteomyelitis in children under 13 years of age resident in the area of the Greater Glasgow Health Board between 1990 and 1997. In this period there was a fall of 44% in the incidence of both acute and subacute osteomyelitis, mainly involving the acute form (p = 0.005). This mirrors the decline o...

Cryptococcosis is a rare infection in HIV-negative individuals. While the lungs and the central nervous system are most commonly infected, skeletal cryptococcosis is uncommon and isolated osteomyelitis due to Cryptococcus neoformans is quite rare. To our knowledge, only 47 cases of isolated cryptococcal osteomyelitis have been reported from 1974 to 2005. We report a case of isolated cryptococca...

Complexes (H(2)O/CO(2), e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO(2) captured photo-induced electron and hole produced e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2)), res...

We report the synthesis of penicillamine-protected Ag20 nanoclusters (NCs), with properties of high monodispersity, red fluorescence and water solubility. Full characterization of the Ag20 NCs is addressed, along with first-principles optimization calculations, revealing the chemical composition and structure of the as-prepared Ag NCs within a molecular formula [Ag20(DPA)18-H]-. Moreover, natur...