DESCRIBE Final Project Report

This is the final project report of the DESCRIBE project. The DESCRIBE project was funded by Jisc to investigate the definitions, evidence and systems for capturing the impacts and benefits of research. Its findings are based on: a literature review; semi-structured interviews; an expert workshop; a series of detailed, thematic “think-pieces” from experts and commentators within the UK and internationally; and a final international project conference. DESCRIBE explored the impact terrain within the EU and further afield taking in views of the strategic case for impact and highlighting conceptual frameworks that can be used to promote a shared understanding of what impact is and how it can be evidenced. It has given specific consideration to the implications of the agenda for skills, organisational structures and systems development which should inform national and international agendas in the short to medium term.JISC DIINN1

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

We have systematically analyzed the performance of some representative double-hybrid density functionals (including PBE0-DH, PBE-QIDH, PBE0-2, XYG3, XYGJ-OS, and xDH-PBE0) for a recently introduced database of diene isomerization energies. Double-hybrid models outperform their corresponding hybrid forms (for example, PBE0-DH, PBE0-2, and PBE-QIDH are more accurate than PBE0) and the XYG3, XYGJ-OS, and xDH-PBE0 functionals perform excellently, providing root mean square deviation values within “calibration accuracy.” XYGJ-OS and xDH-PBE0 also rival the best performing post-Hartree-Fock methods at a substantially lower cost.The work in Alicante is supported by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project No. CTQ2014-55073P. The work at IMDEA was supported by the Campus of International Excellence (CEI) UAM+CSIC. M.W. thanks the European Commission for his Marie Curie Fellowship (Grant No. FP7-PEOPLE-2012-IEF-331795)

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many decades, made particularly important by the close relationships between BLA and the rich optoelectronic properties of π-delocalized systems. Here, we test the accuracy of recently developed, and increasingly popular, double hybrid (DH) functionals, positioned at the top of Jacobs Ladder of DFT methods of increasing sophistication, computational cost, and accuracy, due to incorporation of MP2 correlation energy. Our test systems comprise oligomeric series of polyacetylene, polymethineimine, and polysilaacetylene up to six units long. MP2 calculations reveal a pronounced shift in BLAs between the 6-31G(d) basis set used in many studies of BLA to date and the larger cc-pVTZ basis set, but only modest shifts between cc-pVTZ and aug-cc-pVQZ results. We hence perform new reference CCSD(T)/cc-pVTZ calculations for all three series of oligomers against which we assess the performance of several families of DH functionals based on BLYP, PBE, and TPSS, along with lower-rung relatives including global- and range-separated hybrids. Our results show that DH functionals systematically improve the accuracy of BLAs relative to single hybrid functionals. xDH-PBE0 (N4 scaling using SOS-MP2) emerges as a DH functional rivaling the BLA accuracy of SCS-MP2 (N5 scaling), which was found to offer the best compromise between computational cost and accuracy the last time the BLA accuracy of DFT- and wave function-based methods was systematically investigated. Interestingly, xDH-PBE0 (XYG3), which differs to other DHs in that its MP2 term uses PBE0 (B3LYP) orbitals that are not self-consistent with the DH functional, is an outlier of trends of decreasing average BLA errors with increasing fractions of MP2 correlation and HF exchange.The work at IMDEA was supported by the Campus of International Excellence (CEI) UAM+CSIC. M.W. thanks the European Commission for his Marie Curie Fellowship (FP7-PEOPLE-2012-IEF-331795). J.-C.S.-G. thanks the Ministerio de Economia y Competitividad of Spain and the European Regional Development Fund through project CTQ2011-27253

Dynamic self-assembly of microscale rotors and swimmers.

Biological systems often involve the self-assembly of basic components into complex and functioning structures. Artificial systems that mimic such processes can provide a well-controlled setting to explore the principles involved and also synthesize useful micromachines. Our experiments show that immotile, but active, components self-assemble into two types of structure that exhibit the fundamental forms of motility: translation and rotation. Specifically, micron-scale metallic rods are designed to induce extensile surface flows in the presence of a chemical fuel; these rods interact with each other and pair up to form either a swimmer or a rotor. Such pairs can transition reversibly between these two configurations, leading to kinetics reminiscent of bacterial run-and-tumble motion

Filaments in the southern giant lobe of Centaurus A : Constraints on nature and origin from modelling and GMRT observations

Date of acceptance: 22/05/2014We present results from imaging of the radio filaments in the southern giant lobe of CentaurusA using data from Giant Metrewave Radio Telescope observations at 325 and 235 MHz, and outcomes from filament modelling. The observations reveal a rich filamentary structure, largely matching the morphology at 1.4 GHz. We find no clear connection of the filaments to the jet. We seek to constrain the nature and origin of the vertex and vortex filaments associated with the lobe and their role in high-energy particle acceleration. We deduce that these filaments are at most mildly overpressuredwith respect to the global lobe plasma showing no evidence of largescale efficient Fermi I-type particle acceleration, and persist for ~2-3 Myr. We demonstrate that the dwarf galaxy KK 196 (AM 1318-444) cannot account for the features, and that surface plasma instabilities, the internal sausage mode and radiative instabilities are highly unlikely. An internal tearing instability and the kink mode are allowed within the observational and growth time constraints and could develop in parallel on different physical scales. We interpret the origin of the vertex and vortex filaments in terms of weak shocks from transonic magnetohydrodynamical turbulence or from a moderately recent jet activity of the parent AGN, or an interplay of both.Peer reviewe

Iron cation vacancies in Pt(iv)-doped hematite

Platinum-doping of hematite (α-Fe2O3) is a popular method to increase the performance of hematite in photoelectrochemical applications. The precise mode of Pt incorporation is however unclear, as it can occur as Pt0, Pt2+ or Pt4+, either on the surface, as dispersed inclusions, or as part of the hematite crystal lattice. These different Pt-doping varieties can have major effects on the hematite performance. Here, we employ a high-pressure synthesis method assisted by silicate liquid flux to grow Pt-doped hematite crystals large enough for elemental analysis by wavelength dispersive spectroscopy (WDS). We find that the total cations are lower than the expected 2 atoms per formula unit, and together with Fe, they are inversely correlated with Pt contents. Linear regressions in compositional space reveal that the slopes are consistent with 4Fe3+ = 3Pt4+ + VFe as the charge-balanced substitution mechanism. Therefore, Pt4+-doping of hematite at high oxygen fugacities, which does not allow Fe2+ to form, will lead to removal of Fe and formation of cation vacancies. Our hematite also contains significant Al3+, Ti4+ and Mg2+, raising the possibility of fine tuning the hematite properties by co-doping with other elements. Photoelectrochemical performance of cation vacancy bearing hematite is experimentally understudied and is a potentially promising future field of study

Plasmodium Strain Determines Dendritic Cell Function Essential for Survival from Malaria

The severity of malaria can range from asymptomatic to lethal infections involving severe anaemia and cerebral disease. However, the molecular and cellular factors responsible for these differences in disease severity are poorly understood. Identifying the factors that mediate virulence will contribute to developing antiparasitic immune responses. Since immunity is initiated by dendritic cells (DCs), we compared their phenotype and function following infection with either a nonlethal or lethal strain of the rodent parasite, Plasmodium yoelii, to identify their contribution to disease severity. DCs from nonlethal infections were fully functional and capable of secreting cytokines and stimulating T cells. In contrast, DCs from lethal infections were not functional. We then transferred DCs from mice with nonlethal infections to mice given lethal infections and showed that these DCs mediated control of parasitemia and survival. IL-12 was necessary for survival. To our knowledge, our studies have shown for the first time that during a malaria infection, DC function is essential for survival. More importantly, the functions of these DCs are determined by the strain of parasite. Our studies may explain, in part, why natural malaria infections may have different outcomes

Recommendation report for the implementation of research data management policy and for a sustainable research data management service at the University of Exeter

This is the Open Access and Research Data Management Policy Task and Finish Group's recommendation report for the implementation of research data management policy and a sustainable research data management service at the University of Exeter.JIS

Key Questions: Research Priorities for Student Mental Health

Background The high prevalence of mental distress among university students is gaining academic, policy and public attention. As the volume of research into student mental health increases, it is important to involve students to ensure that the evidence produced can translate into meaningful improvements. Aims For the first time, we consult UK students about their research priorities on student mental health. Method This priority setting exercise involved current UK university students who were asked to submit three research questions relating to student mental health. Responses were aggregated into themes through content analysis and considered in the context of existing research. Students were involved throughout the project, including inception, design, recruitment, analysis and dissemination. Results UK university students (N = 385) submitted 991 questions, categorised into seven themes: epidemiology, causes and risk factors, academic factors and work–life balance, sense of belonging, intervention and services, mental health literacy and consequences. Across themes, respondents highlighted the importance of understanding the experience of minority groups. Conclusions Students are interested in understanding the causes and consequences of poor mental health at university, across academic and social domains. They would like to improve staff and students’ knowledge about mental health, and have access to evidence-based support. Future research should take a broad lens to evaluate interventions; considering how services are designed and delivered, and investigating institutional and behavioural barriers to accessibility, including how this varies across different groups within the student population