Bader’s theory of atoms in molecules (AIM) and its applications to chemical bonding

In this perspective article, the basic theory and applications of the "Quantum Theory of Atoms in Molecules" have been presented with examples from different categories of weak and hydrogen bonded molecular systems

Multiple novel prostate cancer susceptibility signals identified by fine-mapping of known risk loci among Europeans

Genome-wide association studies (GWAS) have identified numerous common prostate cancer (PrCa) susceptibility loci. We have fine-mapped 64 GWAS regions known at the conclusion of the iCOGS study using large-scale genotyping and imputation in 25 723 PrCa cases and 26 274 controls of European ancestry. We detected evidence for multiple independent signals at 16 regions, 12 of which contained additional newly identified significant associations. A single signal comprising a spectrum of correlated variation was observed at 39 regions; 35 of which are now described by a novel more significantly associated lead SNP, while the originally reported variant remained as the lead SNP only in 4 regions. We also confirmed two association signals in Europeans that had been previously reported only in East-Asian GWAS. Based on statistical evidence and linkage disequilibrium (LD) structure, we have curated and narrowed down the list of the most likely candidate causal variants for each region. Functional annotation using data from ENCODE filtered for PrCa cell lines and eQTL analysis demonstrated significant enrichment for overlap with bio-features within this set. By incorporating the novel risk variants identified here alongside the refined data for existing association signals, we estimate that these loci now explain ∼38.9% of the familial relative risk of PrCa, an 8.9% improvement over the previously reported GWAS tag SNPs. This suggests that a significant fraction of the heritability of PrCa may have been hidden during the discovery phase of GWAS, in particular due to the presence of multiple independent signals within the same regio

Estimating global injuries morbidity and mortality : methods and data used in the Global Burden of Disease 2017 study

Background: While there is a long history of measuring death and disability from injuries, modern research methods must account for the wide spectrum of disability that can occur in an injury, and must provide estimates with sufficient demographic, geographical and temporal detail to be useful for policy makers. The Global Burden of Disease (GBD) 2017 study used methods to provide highly detailed estimates of global injury burden that meet these criteria. Methods: In this study, we report and discuss the methods used in GBD 2017 for injury morbidity and mortality burden estimation. In summary, these methods included estimating cause-specific mortality for every cause of injury, and then estimating incidence for every cause of injury. Non-fatal disability for each cause is then calculated based on the probabilities of suffering from different types of bodily injury experienced. Results: GBD 2017 produced morbidity and mortality estimates for 38 causes of injury. Estimates were produced in terms of incidence, prevalence, years lived with disability, cause-specific mortality, years of life lost and disability-adjusted life-years for a 28-year period for 22 age groups, 195 countries and both sexes. Conclusions: GBD 2017 demonstrated a complex and sophisticated series of analytical steps using the largest known database of morbidity and mortality data on injuries. GBD 2017 results should be used to help inform injury prevention policy making and resource allocation. We also identify important avenues for improving injury burden estimation in the future

Estimating global injuries morbidity and mortality : methods and data used in the Global Burden of Disease 2017 study

Background While there is a long history of measuring death and disability from injuries, modern research methods must account for the wide spectrum of disability that can occur in an injury, and must provide estimates with sufficient demographic, geographical and temporal detail to be useful for policy makers. The Global Burden of Disease (GBD) 2017 study used methods to provide highly detailed estimates of global injury burden that meet these criteria. Methods In this study, we report and discuss the methods used in GBD 2017 for injury morbidity and mortality burden estimation. In summary, these methods included estimating cause-specific mortality for every cause of injury, and then estimating incidence for every cause of injury. Non-fatal disability for each cause is then calculated based on the probabilities of suffering from different types of bodily injury experienced. Results GBD 2017 produced morbidity and mortality estimates for 38 causes of injury. Estimates were produced in terms of incidence, prevalence, years lived with disability, cause-specific mortality, years of life lost and disability-adjusted life-years for a 28-year period for 22 age groups, 195 countries and both sexes. Conclusions GBD 2017 demonstrated a complex and sophisticated series of analytical steps using the largest known database of morbidity and mortality data on injuries. GBD 2017 results should be used to help inform injury prevention policy making and resource allocation. We also identify important avenues for improving injury burden estimation in the future.Peer reviewe

Global injury morbidity and mortality from 1990 to 2017 : results from the Global Burden of Disease Study 2017

Correction:Background Past research in population health trends has shown that injuries form a substantial burden of population health loss. Regular updates to injury burden assessments are critical. We report Global Burden of Disease (GBD) 2017 Study estimates on morbidity and mortality for all injuries. Methods We reviewed results for injuries from the GBD 2017 study. GBD 2017 measured injury-specific mortality and years of life lost (YLLs) using the Cause of Death Ensemble model. To measure non-fatal injuries, GBD 2017 modelled injury-specific incidence and converted this to prevalence and years lived with disability (YLDs). YLLs and YLDs were summed to calculate disability-adjusted life years (DALYs). Findings In 1990, there were 4 260 493 (4 085 700 to 4 396 138) injury deaths, which increased to 4 484 722 (4 332 010 to 4 585 554) deaths in 2017, while age-standardised mortality decreased from 1079 (1073 to 1086) to 738 (730 to 745) per 100 000. In 1990, there were 354 064 302 (95% uncertainty interval: 338 174 876 to 371 610 802) new cases of injury globally, which increased to 520 710 288 (493 430 247 to 547 988 635) new cases in 2017. During this time, age-standardised incidence decreased non-significantly from 6824 (6534 to 7147) to 6763 (6412 to 7118) per 100 000. Between 1990 and 2017, age-standardised DALYs decreased from 4947 (4655 to 5233) per 100 000 to 3267 (3058 to 3505). Interpretation Injuries are an important cause of health loss globally, though mortality has declined between 1990 and 2017. Future research in injury burden should focus on prevention in high-burden populations, improving data collection and ensuring access to medical care.Peer reviewe

Mapping local patterns of childhood overweight and wasting in low- and middle-income countries between 2000 and 2017

A double burden of malnutrition occurs when individuals, household members or communities experience both undernutrition and overweight. Here, we show geospatial estimates of overweight and wasting prevalence among children under 5 years of age in 105 low- and middle-income countries (LMICs) from 2000 to 2017 and aggregate these to policy-relevant administrative units. Wasting decreased overall across LMICs between 2000 and 2017, from 8.4% (62.3 (55.1–70.8) million) to 6.4% (58.3 (47.6–70.7) million), but is predicted to remain above the World Health Organization’s Global Nutrition Target of <5% in over half of LMICs by 2025. Prevalence of overweight increased from 5.2% (30 (22.8–38.5) million) in 2000 to 6.0% (55.5 (44.8–67.9) million) children aged under 5 years in 2017. Areas most affected by double burden of malnutrition were located in Indonesia, Thailand, southeastern China, Botswana, Cameroon and central Nigeria. Our estimates provide a new perspective to researchers, policy makers and public health agencies in their efforts to address this global childhood syndemic

Mapping inequalities in exclusive breastfeeding in low- and middle-income countries, 2000–2018

Exclusive breastfeeding (EBF)—giving infants only breast-milk for the first 6 months of life—is a component of optimal breastfeeding practices effective in preventing child morbidity and mortality. EBF practices are known to vary by population and comparable subnational estimates of prevalence and progress across low- and middle-income countries (LMICs) are required for planning policy and interventions. Here we present a geospatial analysis of EBF prevalence estimates from 2000 to 2018 across 94 LMICs mapped to policy-relevant administrative units (for example, districts), quantify subnational inequalities and their changes over time, and estimate probabilities of meeting the World Health Organization’s Global Nutrition Target (WHO GNT) of ≥70% EBF prevalence by 2030. While six LMICs are projected to meet the WHO GNT of ≥70% EBF prevalence at a national scale, only three are predicted to meet the target in all their district-level units by 2030

Computational design of high triplet energy host materials for phosphorescent blue emitters

A series of host molecules for blue electrophosphorescence have been designed using density functional theory by incorporating electron donors (carbazole (cbz) and diphenylamine (tph)) and electron acceptors (benzimidazole (bzi) and diphenylphosphine oxide (pho)) into the p-bis(triphenylsilyl)benzene (UGH2) moiety. Results obtained from the electronic structure calculations show that the triplet energy (ET), HOMO and LUMO energy levels and HOMO–LUMO gap (Eg) of the designed hosts can be modulated through different linking topologies. Among the designed host molecules benzimidazole with an N-linkage exhibits a higher triplet energy, when compared to the same host with a C-linkage. Asymmetric substitution on an inert host (UGH2) more effectively tunes the charge injection barrier from neighboring layers, HOMO and LUMO energies and Eg than symmetric substitution. The electron injection barrier is substantially diminished when electron transporting units are substituted in the para-position of the core unit compared to the same in the meta-position. Among the newly designed host molecules mcbz–pN–bzi, pcbz–pN–bzi, and ptph–pN–bzi are found to be good host materials for blue emitting phOLEDs

Structure–properties relationship in diketopyrrolopyrrole based small molecules using functional terminal side chains via direct arylation: a joint experimental and theoretical study

In this article, we report a series of diketopyrrolopyrrole based donor–acceptor small molecules, PDPP-OC8, PDPP-EC8, PDPP-EG and PDPP-CNEC8, with different phenyl containing flexible terminal side chains such as alkoxy (–OC<SUB>8</SUB>H<SUB>17</SUB>), ester ((–CO)OC<SUB>8</SUB>H<SUB>17</SUB>), ester with glycol ((–CO)(O(C<SUB>2</SUB>H<SUB>4</SUB>O)<SUB>3</SUB>–CH<SUB>3</SUB>)) and cyano acrylate with an octyl side chain ((–CN)(CO)OC<SUB>8</SUB>H<SUB>17</SUB>), respectively, via direct arylation. A comparative analysis has been done on their opto-electronic properties such as absorption, HOMO, LUMO, band gap, thermal properties, packing nature and hole mobility. The physical properties of the four small molecules were studied using absorption spectroscopy, thermal gravimetric analysis, cyclic voltammetry, differential scanning calorimetry and charge carrier mobility measurements. In comparison to molecules with alkoxy terminal side chains, those with ester and cyano acrylate terminal side chains exhibit (i) a lowered optical band gap from 1.65 eV (alkoxy) to 1.43 eV (ester) and (ii) a broad absorption covering the solar spectrum from 500 to 800 nm. From the results we are able to conclude that the terminal side chains significantly alter their optical and electronic properties. Density functional theory calculations have been carried out to substantiate the opto-electronic characteristics and further understand the effects of terminal alkyl chains

Two Donor-One Acceptor Random Terpolymer Comprised of Diketopyrrolopyrrole Quaterthiophene with Various Donor pi-Linkers for Organic Photovoltaic Application

A series of terpolymers based on diketopyrrolopyrrole (DPP) and quaterthiophene (QT) connected randomly using various electron-donating pi-linkers such as fluorene (P4TFDPP), thiophene (P5TDPP), phenyl (P4TPDPP), and vinyl (P4TVDPP) have been designed and synthesized via Suzuki and Stile polymerization. In this work we studied the influence of the pi-linker and the effect on their photophysical properties, and energy levels, band gap, packing nature, surface morphology, carrier mobility, and photovoltaic behavior were analyzed using various techniques and correlated with quantum chemical calculation. Bulk hetero-junction (BHJ) solar cells were fabricated using these polymers as donor materials and [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) as an acceptor. A high molecular weight with larger absorption coefficient and high hole mobility were achieved for copolymer P4TFDPP compared to other copolymers. The best photovoltaic performances were achieved for the polymer P4TFDPP with a power conversion efficiency (PCE) of 4.9%, with V-oc = 0.88 V, J(sc) = 9.4 mA/cm(2), and FF = 59%, which is the highest PCE, J(sc), and FF for the fluorene-DPP copolymeric system compared to that previously reported in the literature, while P5TDPP, P4TVDPP, and P4TPDPP show a PCE of 4.1%, 2.9%, and 3.9%, respectively. This work exhibits the importance of selecting a proper pi-linker in the random terpolymer to provide an efficient approach for enhancing the PCE in polymer solar cells