2-D R-matrix Propagator: Application and Future Developments

Ongoing developments of the 2-D R-matrix propagator are discussed. These include application to electron and photon collisions with H-like ions; computational innovations; and important theoretical developments to enable the accurate treatment of electron and photon collisions with multi-electron atoms at intermediate energies.

Asymmetric Total Synthesis of (+)-Inthomycin C Via O-Directed Free Radical Alkyne Hydrostannation with Ph3SnH and Catalytic Et3B: Reinstatement of the Zeeck-Taylor (3R)-Structure for (+)-Inthomycin C

A new pathway to (+)-inthomycin C is reported that exploits an O-directed free radical hydrostannation reaction on (−)-12 and a Stille cross-coupling as key steps. Significantly, the latter process was effected on 19 where a gauche-pentane repulsive interaction could interfere. Our stereochemical studies on the alkynol (−)-12 and the enyne (+)-7 confirm that Ryu and Hatakeyama’s (3S)-stereochemical revision of (+)-inthomycin C is invalid and that Zeeck and Taylor’s original (3R)-stereostructure for (+)-inthomycin C is correct.r/>

Electron-impact excitation of FeII - Collision strengths and effective collision strengths for low-lying fine-structure forbidden transitions

Context. Absorption or emission lines of Fe II are observed in many astrophysical spectra and accurate atomic data are required to interpret these lines. The calculation of electron-impact excitation rates for transitions among even the lowest lying levels of Fe II is a formidable task for theoreticians.

Aims. In this paper, we present collision strengths and effective collision strengths for electron-impact excitation of Fe II for low-lying forbidden transitions among the lowest 16 fine-structure levels arising from the four LS states 3d(6)4s D-6(e), 3d(7) F-4(e), 3d(6)4s D-4(e), and 3d(7) P-4(e). The effective collision strengths are calculated for a wide range of electron temperatures of astrophysical importance from 30-100 000 K.

Methods. The parallel suite of Breit-Pauli codes are utilised to compute the collision cross sections for electron-impact excitation of Fe II and relativistic terms are included explicitly in both the target and the scattering approximation. 100 LS or 262-jj levels formed from the basis configurations 3d(6)4s, 3d(7), and 3d(6)4p were included in the wavefunction representation of the target, including all doublet, quartet, and sextet terms. Collision strengths for a total of 34191 individual transitions were computed.

Results. A detailed comparison is made with previous theoretical works and significant differences were found to occur in the effective collision strengths, particularly at low temperatures.

Harmonic generation by noble-gas atoms in the near-IR regime using ab initio time-dependent R-matrix theory

We demonstrate the capability of ab initio time-dependent R-matrix theory to obtain accurate harmonic generation spectra of noble-gas atoms at near-IR wavelengths between 1200 and 1800 nm and peak intensities up to 1.8 × 10^(14) W/cm^(2). To accommodate the excursion length of the ejected electron, we use an angular-momentum expansion up to Lmax=279. The harmonic spectra show evidence of atomic structure through the presence of a Cooper minimum in harmonic generation for Kr, and of multielectron interaction through the giant resonance for Xe. The theoretical spectra agree well with those obtained experimentally.

Possibilities for change? Diversity in Post-Conflict Belfast

Belfast is often presented as an exemplary divided or post-conflict city. However, this focus can be limiting and an exploration of alternative narratives for Belfast is needed. This paper investigates the diversification of post-conflict Belfast in light of the substantial migration which has occurred in the last decade, outlining the complexities of an emerging narrative of diversity. We note discrepancies in how racial equality is dealt with at an institutional level and report on the unevenness of migrant geographies, issues which require future consideration. We also raise questions that problematize the easy assumption that cultural diversity ameliorates existing sectarian divisions.

Thermosensitive hydrogels of poly(methyl vinyl ether-co-maleic anhydride) - Pluronic (R) F127 copolymers for controlled protein release

Thermosensitive hydrogels are of a great interest due to their many biomedical and pharmaceutical applications. In this study, we synthesized a new series of random poly (methyl vinyl ether-co-maleic anhydride) (Gantrez (R) AN, GZ) and Pluronic (R) F127 (PF127) copolymers (GZ-PF127), that formed thermosensitive hydrogels whose gelation temperature and mechanical properties could be controlled by the molar ratio of GZ and PF127 polymers and the copolymer concentration in water. Gelation temperatures tended to decrease when the GZm/PF127 ratio increased. Thus, at a fixed GZm/PF127 value, sol-gel temperatures decreased at higher copolymer concentrations. Moreover, these hydrogels controlled the release of proteins such as bovine serum albumin (BSA) and recombinant recombinant kinetoplastid membrane protein of Leishmania (rKMP-11) more than the PF127 system. Toxicity studies carried out in J774.2 macrophages showed that cell viability was higher than 80%. Finally, histopathological analysis revealed that subcutaneous administration of low volumes of these hydrogels elicited a tolerable inflammatory response that could be useful to induce immune responses against the protein cargo in the development of vaccine adjuvants.

Automated tumour annotation and analysis for molecular pathology using TissueMark (R)

Objective: Molecular pathology relies on identifying anomalies using PCR or analysis of DNA/RNA. This is important in solid tumours where molecular stratification of patients define targeted treatment. These molecular biomarkers rely on examination of tumour, annotation for possible macro dissection/tumour cell enrichment and the estimation of % tumour. Manually marking up tumour is error prone. Method: We have developed a method for automated tumour mark-up and % cell calculations using image analysis called TissueMark® based on texture analysis for lung, colorectal and breast (cases=245, 100, 100 respectively). Pathologists marked slides for tumour and reviewed the automated analysis. A subset of slides was manually counted for tumour cells to provide a benchmark for automated image analysis. Results: There was a strong concordance between pathological and automated mark-up (100 % acceptance rate for macro-dissection). We also showed a strong concordance between manually/automatic drawn boundaries (median exclusion/inclusion error of 91.70 %/89 %). EGFR mutation analysis was precisely the same for manual and automated annotation-based macrodissection. The annotation accuracy rates in breast and colorectal cancer were 83 and 80 % respectively. Finally, region-based estimations of tumour percentage using image analysis showed significant correlation with actual cell counts. Conclusion: Image analysis can be used for macro-dissection to (i) annotate tissue for tumour and (ii) estimate the % tumour cells and represents an approach to standardising/improving molecular diagnostics.