Integrating computational and experimental workflows for accelerated organic material discovery

Organic materials find application in a range of areas, including optoelectronics, sensing, encapsulation, molecular separations and photocatalysis. The discovery of materials is frustratingly slow however, particularly when contrasted to the vast chemical space of possibilities based on the near limitless options for organic molecular precursors. The difficulty in predicting the material assembly, and consequent properties, of any molecule is another significant roadblock to targeted materials design. There has been significant progress in the development of computational approaches to screen large numbers of materials, for both their structure and properties, helping guide synthetic researchers towards promising materials. In particular, artificial intelligence techniques have the potential to make significant impact in many elements of the discovery process. Alongside this, automation and robotics are increasing the scale and speed with which materials synthesis can be realised. In this progress report, the focus is on demonstrating the power of integrating computational and experimental materials discovery programmes, including both a summary of key situations where approaches can be combined and a series of case studies that demonstrate recent successes

Construction at work: Multiple identities scaffold professional identity development in academia

This is the final version. Available on open access from Frontiers Media via the DOI in this recordIdentity construction - the process of creating and building a new future self - is an integral part of a person's professional career development. However, at present we have little understanding of the psychological mechanisms that underpin this process. Likewise, we have little understanding of the barriers that obstruct it, and which thus may contribute to inequality in career outcomes. Using a social identity lens, and particularly the Social Identity Model of Identity Change (SIMIC), we explore the process of academic identity construction among doctoral students. Through thematic analysis of semi-structured interviews with 22 Ph.D. candidates, we observe that the identity construction process relies on a person's perception of a navigable pathway between their current self and their future self. Importantly, participants who were able to access multiple identity resources were more likely to perceive a navigable pathway to a future professional self (e.g., as an academic), unless they perceived these identities to be incompatible with those held by leading members of the profession (e.g., their supervisors). This research suggests that the identities that people are able to access as they progress in their careers may play an important role in their ongoing professional identity construction and career success.Australian Research Counci

From concept to crystals via prediction: multi‐component organic cage pots by social self‐sorting

We describe the a priori computational prediction and realization of multi‐component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self‐sorting of a tri‐topic aldehyde with both a tri‐topic amine and di‐topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window‐to‐window to form two‐component capsules. These crystal packing preferences were then observed in experimental crystal structures

Infrared probe of the anomalous magnetotransport of highly oriented pyrolytic graphite in the extreme quantum limit

We present a systematic investigation of the magnetoreflectance of highly oriented pyrolytic graphite in magnetic field B up to 18 T . From these measurements, we report the determination of lifetimes tau associated with the lowest Landau levels in the quantum limit. We find a linear field dependence for inverse lifetime 1/tau(B) of the lowest Landau levels, which is consistent with the hypothesis of a three-dimensional (3D) to 1D crossover in an anisotropic 3D metal in the quantum limit. This enigmatic result uncovers the origin of the anomalous linear in-plane magnetoresistance observed both in bulk graphite and recently in mesoscopic graphite samples

Respectable Drinkers, Sensible Drinking, Serious Leisure: Single-Malt Whisky Enthusiasts and the Moral Panic of Irresponsible Others

In the public discourse of policy-makers and journalists, drinkers of (excessive) alcohol are portrayed either as irresponsible, immoral deviants or as gullible victims. In other words, the public discourse engenders a moral panic about alcohol-crazed individuals, who become what Cohen [1972. Folk devil and moral panics. London: Routledge] identifies as folk devils: the Other, abusing alcohol to create anti-social disorder. However, alcohol-drinking was, is and continues to be an everyday practice in the leisure lives of the majority of people in the UK. In this research article, I want to explore the serious leisure of whisky-tasting to provide a counter to the myth of the alcohol-drinker as folk devil, to try to construct a new public discourse of sensible drinking. I will draw on ethnographic work at whisky-tastings alongside interviews and analysis of on-line discourses. I show that participation in whisky-tasting events creates a safe space in which excessive amounts of alcohol are consumed, yet the norms of the particular habitus ensure that such drinking never leads to misbehaviour. In doing so, however, I will note that the respectability of whisky-drinking is associated with its masculine, white, privileged habitus – the folk devil becomes someone else, someone Other

Interventions to Improve Vaccination Uptake and Cost Effectiveness of Vaccination Strategies in Newly Arrived Migrants in the EU/EEA: A Systematic Review.

Newly arrived migrants to the EU/EEA (arrival within the past five years), as well as other migrant groups in the region, might be under-immunised and lack documentation of previous vaccinations, putting them at increased risk of vaccine-preventable diseases circulating in Europe. We therefore performed a systematic review conforming to PRISMA guidelines (PROSPERO CRD42016045798) to explore: (i) interventions that improve vaccine uptake among migrants; and (ii) cost-effectiveness of vaccination strategies among this population. We searched MEDLINE, Embase, CINAHL, and Cochrane Database of Systematic Reviews (CDSR) between 1 January 2006 to 18 June 2018. We included three primary intervention studies performed in the EU/EEA or high-income countries and one cost effectiveness study relevant to vaccinations in migrants. Intervention studies showed small but promising impact only on vaccine uptake with social mobilization/community outreach, planned vaccination programs and education campaigns. Targeting migrants for catch-up vaccination is cost effective for presumptive vaccination for diphtheria, tetanus, and polio, and there was no evidence of benefit of carrying out pre-vaccination serological testing. The cost-effectiveness is sensitive to the seroprevalence and adherence to vaccinations of the migrant. We conclude that scarce but direct EU/EEA data suggest social mobilization, vaccine programs, and education campaigns are promising strategies for migrants, but more research is needed. Research should also study cost effectiveness of strategies. Vaccination of migrants should continue to be a public heath priority in EU/EEA

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles

The dispersion of particulate porous solids in size-excluded liquids has emerged as a method to create Type III porous liquids, mostly using insoluble microporous materials such as metal–organic frameworks and zeolites. Here, the first examples of Type III porous liquids based on porous organic cages (POCs) are presented. By exploiting the solution processability of the POCs, racemic and quasiracemic cage microparticles are formed by chiral recognition. Dispersion of these porous microparticles in a range of size-excluded liquids, including oils and ionic liquids, forms stable POC-based Type III porous liquids. The flexible pairing between the solid POC particles and a carrier liquid allows the formation of a range of compositions, pore sizes, and other physicochemical properties to suit different applications and operating conditions. For example, it is shown that porous liquids with relatively low viscosities or high thermal stability can be produced. A 12.5 wt% Type III porous liquid comprising racemic POC microparticles and an ionic liquid, [BPy][NTf2], shows a CO2 working capacity (104.30 µmol gL−1) that is significantly higher than the neat ionic liquid (37.27 µmol gL−1) between 25 and 100 °C. This liquid is colloidally stable and can be recycled at least ten times without loss of CO2 capacity

Rumination in dementia and its relationship with depression, anxiety, and attentional biases

Rumination (self-referential and repetitive thinking), attentional biases (AB), and impaired cognitive control are theorized as being integral factors in depression and anxiety. Yet, research examining the relationship between rumination, mood, and AB for populations with reduced cognitive control, e.g., people living with dementia (PwD), is lacking. To explore whether literature-based relationships are demonstrated in dementia, PwD (n = 64) and healthy controls (HC) (n = 75) completed an online self-report survey measuring rumination and mood (twice), and a telephone cognitive status interview (once). Rumination was measured as an emotion-regulation style, thinking style, and response to depression. We examined the test-retest reliability of PwD’s (n = 50) ruminative-scale responses, ruminative-scale internal consistency, and correlations between rumination, age, cognitive ability, and mood scores. Also, nine participants (PwD = 6, HC = 3) completed an AB measure via eye-tracking. Participants fixated on a cross, naturally viewed pairs of facial images conveying sad, angry, happy, and neutral emotions, and then fixated on a dot. Exploratory analyses of emotional-face dwell-times versus rumination and mood scores were conducted. Except for the HC group’s reflective response to depression measure, rumination measures were reliable, and correlation strengths between rumination and mood scores (.29 to .79) were in line with literature for both groups. For the AB measure subgroup, ruminative thinking style scores and angry-face metrics were negatively correlated. The results of this study show that literature-based relationships between rumination, depression, and anxiety are demonstrated in dementia, but the relationship between rumination and AB requires further investigation