DFT + F12 QFFs for Cost-Effective Rovibrational Spectral Data Predictions of Ground and Excited Electronic States.

The quest for faster computation of anharmonic vibrational frequencies of both ground and excited electronic states has led to combining coupled cluster theory harmonic force constants with density functional theory cubic and quartic force constants for defining a quartic force field (QFF) utilized in conjunction with vibrational perturbation theory at second order (VPT2). This work shows that explicitly correlated coupled cluster theory at the singles, doubles, and perturbative triples levels [CCSD(T)-F12] provides accurate anharmonic vibrational frequencies and rotational constants when conjoined with any of B3LYP, CAM-B3LYP, BHandHLYP, PBE0, and ωB97XD for roughly one-quarter of the computational time of the CCSD(T)-F12 QFF alone for our test set. As the number of atoms in the molecule increases, however, the anharmonic terms become a greater portion of the QFF, and the cost comparison improves with HOCO+ and formic acid, requiring less than 15 and 10% of the time, respectively. In electronically excited states, PBE0 produces more consistently accurate results. Additionally, as the size of the molecule and, in turn, QFF increase, the cost savings for utilizing such a hybrid approach for both ground- and excited-state computations grows. As such, these methods are promising for predicting accurate rovibrational spectral properties for electronically excited states. In cases where well-behaved potentials for a small selection of targeted excited states are needed, such an approach should reduce the computational cost compared to that of methods requiring semiglobal potential surfaces or variational treatments of the rovibronic Hamiltonian. Such applications include spectral characterization of comets, exoplanets, or any situation in which gas phase molecules are being excited by UV-vis radiation.

COVID-19 risk communication gaps, needs, and strategies related to pandemic preparedness plans among vulnerable, Black American subgroups: A qualitative study.

OBJECTIVE: Improving current and future risk communication plans is critical to mitigate the COVID-19 pandemic and begin to prepare for future pandemics. Minority groups, particularly African Americans, have been limited in engagement to prepare these plans which has been demonstrated to be disadvantageous. We report findings from a qualitative study that describes gaps, needs, and strategies to improve communication among vulnerable, Black American subgroups during the COVID-19 pandemic. METHODS: Sixty-two Black Americans in uniquely, vulnerable subgroups participated in qualitative, semi-structured interviews from May to September 2020. Thematic analyses were used to identify themes. RESULTS: Participants were 16 essential workers, 16 parents, 15 young adults, and 15 individuals with underlying medical conditions. Emerging themes were: (1) Poor communication and miscommunication fueled fear and confusion; (2) Information sources and channels: How do I choose one?; (3) Communication needs were simple yet complex; (4) All information sources are not trusted information sources; (5) Preferred yet trusted channels and types of information; and (6) Dissemination of COVID Research: Why and How. Subgroups varied in information sources and processes for choosing the source, communication needs, and channels and types of information needed. They shared why they did and did not trust certain sources along with the importance of COVID research dissemination to promote informed decision-making throughout the pandemic. DISCUSSION: This study found that Black American subgroups had diverse, yet trusted and non-trusted messages, messengers, and strategies for communication and wanted research results disseminated. We describe multi-level stakeholders and strategies to help improve risk communication for pandemics, and potentially preparedness and health outcomes.

Genomic assessment of invasion dynamics of SARS-CoV-2 Omicron BA.1.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants of concern (VOCs) now arise in the context of heterogeneous human connectivity and population immunity. Through a large-scale phylodynamic analysis of 115,622 Omicron BA.1 genomes, we identified >6,000 introductions of the antigenically distinct VOC into England and analyzed their local transmission and dispersal history. We find that six of the eight largest English Omicron lineages were already transmitting when Omicron was first reported in southern Africa (22 November 2021). Multiple datasets show that importation of Omicron continued despite subsequent restrictions on travel from southern Africa as a result of export from well-connected secondary locations. Initiation and dispersal of Omicron transmission lineages in England was a two-stage process that can be explained by models of the country's human geography and hierarchical travel network. Our results enable a comparison of the processes that drive the invasion of Omicron and other VOCs across multiple spatial scales.

Application of lean principles in a medicare insurance counseling service learning course.

BACKGROUND: Lean principles are increasingly applied in healthcare to improve quality and cost. A service-learning course providing Medicare insurance counseling requiring rapid transformation due to the COVID-19 pandemic provided an opportunity for pharmacy students to apply lean skills. EDUCATIONAL ACTIVITY: Students, already introduced to lean skills earlier in their curriculum, enrolled in the insurance education certificate during their third year in Fall 2020. Students were oriented to the mandated service delivery restrictions. After a review of lean principles, students analyzed existing process for in-person counseling using a value-stream map. Students worked in teams to complete a cause analysis and develop solutions. Collaboratively, students clarified the value of the Medicare insurance counseling services to the community, adapted these components to accommodate environmental risk, and developed standard work for client acquisition, communication procedures, and service delivery to optimize client satisfaction and safety. Outcomes compared before and after application of lean skills included number of pharmacy students completing insurance counselor training, number of clients counseled, and the mean out-of-pocket savings identified for Medicare beneficiaries. FINDINGS: Students applied lean skills to transform an insurance counseling service by developing and implementing a future state value-stream map and new standard work. Overall Medicare insurance counseling service metrics decreased compared to previous years, but the service was sustained despite pandemic restrictions. Application of lean skills and service redesign provided a method for students to provide services via telepharmacy. Application of lean principles increased student engagement with the course and provided an opportunity to practice quality improvement skills. Lean provides a flexible set of skills that can be introduced and applied in different pharmacy instructional settings.

Improved cookstoves to reduce household air pollution exposure in sub-Saharan Africa: A scoping review of intervention studies.

Household air pollution (HAP), primarily from biomass fuels used for cooking, is associated with adverse health outcomes and premature mortality. It affects almost half of the world's population, especially in low-income and low-resourced communities. However, many of the 'improved' biomass cookstoves (ICS) aimed at reducing HAP lack empirical evidence of pollutant reduction and reliability in the field. A scoping review guided by the Joanna Briggs Institute framework was systematically conducted to explore and analyse the characteristics of cookstoves to assess the ICS available to meet the socio-economic and health needs of households in sub-Sahara Africa (sSA). The review searched Scopus, PubMed, Web of Science, EMBASE, Global Health Database on OVID, BASE, and conducted a grey literature search from 2014 to 2022 for all field-based ICS studies. In addition, user perspectives were explored for cookstoves analysed as available, affordable, and effective in reducing harmful biomass emissions. The search returned 1984 records. Thirty-three references containing 23 ICS brands were included. The cookstoves were analysed into seven categories: (1) efficiency in HAP reduction, (2) availability, (3) affordability, (4) sustainability, (5) safety, (6) health outcomes, and (7) user experience. Most (86.9%) of the improved cookstoves showed a reduction in harmful emission levels compared to the traditional three-stone fire. However, the levels were higher than the WHO-recommended safe levels. Only nine were priced below 40 USD. Users placed emphasis on cookstoves' suitability for cooking, fuel and time savings, safety, and price. Equality in cooking-related gender roles and psychosocial benefits were also reported. The review demonstrated limited field testing, a lack of evidence of ICS emissions in real-life settings in sSA, heterogeneity in emission measurements, and incomplete descriptions of ICS and kitchen features. Gender differences in exposure and psychosocial benefits were also reported. The review recommends improved cookstove promotion alongside additional measures to reduce HAP at a cost affordable to low-resource households. Future research should focus on detailed reporting of study parameters to facilitate effective comparison of ICS performance in different social settings with different local foods and fuel types. Finally, a more community-based approach is needed to assess and ensure user voices are represented in HAP intervention studies, including designing the cookstoves.

Ultrasonic scaling in COVID-era dentistry: A quantitative assessment of aerosol spread during simulated and clinical ultrasonic scaling procedures.

OBJECTIVE: Healthcare agencies recommend limited use of aerosol-generating procedures to mitigate disease (COVID-19) transmission. However, total dispersion patterns of aerosols, particularly respirable droplets, via dental ultrasonic units is unclear. The purpose of this study was to characterize and map total spatter, droplet and aerosol dispersion during ultrasonic scaling in simulated and clinical contexts. METHODS: Ultrasonic scaling was performed on dental simulation units using methylene blue dye-stained water. All resultant stain profiles were photoanalysed to calculate droplet size and travel distance/direction. Airborne particle concentrations were also documented 0-1.2 m (0-4ft.) and 1.2-2.4 m (4-8ft.) from patients during in vivo ultrasonic scaling with a saliva ejector. RESULTS: Stain profiles showed droplets between 25 and 50µm in diameter were most common, with smaller droplets closer to the mouth. In-vivo particle concentrations were uniformly low. The smallest (<1 µm, PM1) and largest (>10 µm, PM10+) particles were most common, especially within 1.2 m (4ft.) of the patient. Respirable particles (PM2.5) were uncommon. CONCLUSIONS: Tests showed the highest concentration of small droplets in zones nearest the patient. While uncommon, particles were detected up to 2.4 m (8ft.) away. Furthermore, observed particle sizes were consistent with those that can carry infectious agents. Efforts to mitigate the spread of inhalable aerosols should emphasize proximate regions nearest the procedure, including personal protective equipment and the use of evacuation devices.

Equitable Expanded Carrier Screening Needs Indigenous Clinical and Population Genomic Data.

Expanded carrier screening (ECS) for recessive monogenic diseases requires prior knowledge of genomic variation, including DNA variants that cause disease. The composition of pathogenic variants differs greatly among human populations, but historically, research about monogenic diseases has focused mainly on people with European ancestry. By comparison, less is known about pathogenic DNA variants in people from other parts of the world. Consequently, inclusion of currently underrepresented Indigenous and other minority population groups in genomic research is essential to enable equitable outcomes in ECS and other areas of genomic medicine. Here, we discuss this issue in relation to the implementation of ECS in Australia, which is currently being evaluated as part of the national Government's Genomics Health Futures Mission. We argue that significant effort is required to build an evidence base and genomic reference data so that ECS can bring significant clinical benefit for many Aboriginal and/or Torres Strait Islander Australians. These efforts are essential steps to achieving the Australian Government's objectives and its commitment "to leveraging the benefits of genomics in the health system for all Australians." They require culturally safe, community-led research and community involvement embedded within national health and medical genomics programs to ensure that new knowledge is integrated into medicine and health services in ways that address the specific and articulated cultural and health needs of Indigenous people. Until this occurs, people who do not have European ancestry are at risk of being, in relative terms, further disadvantaged.

Palliative care and chronic obstructive pulmonary disease: where the lines meet.

PURPOSE OF REVIEW: Chronic obstructive pulmonary disease (COPD) is a leading cause of morbidity and mortality worldwide and is expected to increase as the population ages. Patients have a high symptom burden, low healthcare quality of life, and unmet needs at the end of life. This review highlights specific palliative care needs of patients with advanced COPD and opportunities to integrate palliative care into standard practice. RECENT FINDINGS: There are many barriers to providing integrated palliative care in COPD, including difficulty with prognostication, communication barriers surrounding advance care planning, and lack of access to specialty palliative care. Because of the unique disease trajectory, emphases on early and primary palliative care are being studied in this patient population. SUMMARY: Palliative care is appropriate for patients with COPD and should be integrated with disease-specific therapies. The line between life prolonging and palliative care undoubtedly overlaps and maximizing quality of life throughout the continuum of care should be prioritized for patients with this progressive illness.