The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download. In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD

Bispecific antibody detection using antigen-conjugated synthetic nucleic acid strands

We report here the development of two different sensing strategies based on the use of antigen-conjugated nucleic acid strands for the detection of a bispecific antibody against the tumor-related proteins Mucin1 and epidermal growth factor receptor. Both approaches work well in serum samples (nanomolar sensitivity), show high specificity against the two monospecific antibodies, and are rapid. The results presented here demonstrate the versatility of DNA-based platforms for the detection of bispecific antibodies and could represent a versatile alternative to other more reagent-intensive and time-consuming analytical approaches

Myotonometry and extended field-of-view ultrasound imaging allow reliable quantification of patellar tendon stiffness and length at rest and during maximal load, whereas several restrictions exist for the Achilles tendon

IntroductionStiffness and length are well-established tendon parameters in sports and medicine. Myotonometry and ultrasound imaging are the commonly used methods to quantify these parameters. However, further studies are needed to clarify the reliability of these methods, especially when assessing maximally loaded tendons and when conducted by different experienced investigators. This study aimed to determine the intra- and interrater reliabilities of measuring the stiffness and length of the patellar tendon (PT) and Achilles tendon (AT) using the myotonometry method and the extended field-of-view ultrasound (EFOV-US) technique at rest and maximal load performed by different experienced investigators.MethodsTwenty-seven participants were examined on three different days by one experienced investigator and one novice investigator. Primary outcomes were the intraclass correlation coefficient (ICC) and associated 95% confidence interval (95% CI), coefficient of variation (CV), standard error of measurement (SEM), and minimal detectable change (MDC) across the measurement days and investigators.ResultsFor PT measurements at rest and maximal load, the estimated ICCs for stiffness and length were ≥.867 and ≥.970, respectively, with 95% CIs ranging from poor (.306) to excellent (.973) and good (.897) to excellent (.999). The CV, SEM, and MDC for PT stiffness and length were ≤5.2% and ≤2.0%, ≤39.3 N/m and ≤0.9 mm, and ≤108.9 N/m and ≤2.6 mm, respectively. For AT measurements, some restrictions were evident for stiffness at rest and both parameters at maximal load. However, regarding AT length at rest, the estimated ICC was ≥.996, with an excellent 95% CI (.987–.999). The CV, SEM, and MDC for AT length at rest were 2.8%, ≤1.1 mm, and ≤2.9 mm, respectively.ConclusionThe estimated ICCs show good to excellent reliability for the myotonometry method and the EFOV-US technique for measuring PT stiffness and length at rest and maximal load for experienced and novice investigators. However, some restrictions are evident for the AT, especially for measurements at maximal load

Lunar Outgassing, Transient Phenomena and The Return to The Moon, I: Existing Data

Herein the transient lunar phenomena (TLP) report database is subjected to a discriminating statistical filter robust against sites of spurious reports, and produces a restricted sample that may be largely reliable. This subset is highly correlated geographically with the catalog of outgassing events seen by the Apollo 15, 16 and Lunar Prospector alpha-particle spectrometers for episodic Rn-222 gas release. Both this robust TLP sample and even the larger, unfiltered sample are highly correlated with the boundary between mare and highlands, as are both deep and shallow moonquakes, as well as Po-210, a long-lived product of Rn-222 decay and a further tracer of outgassing. This offers another significant correlation relating TLPs and outgassing, and may tie some of this activity to sagging mare basalt plains (perhaps mascons). Additionally, low-level but likely significant TLP activity is connected to recent, major impact craters (while moonquakes are not), which may indicate the effects of cracks caused by the impacts, or perhaps avalanches, allowing release of gas. The majority of TLP (and Rn-222) activity, however, is confined to one site that produced much of the basalt in the Procellarum Terrane, and it seems plausible that this TLP activity may be tied to residual outgassing from the formerly largest volcanic ffusion sites from the deep lunar interior. With the coming in the next few years of robotic spacecraft followed by human exploration, the study of TLPs and outgassing is both promising and imperiled. We will have an unprecedented pportunity to study lunar outgassing, but will also deal with a greater burden of anthropogenic lunar gas than ever produced. There is a pressing need to study lunar atmosphere and its sources while still pristine. [Abstract abridged.]Comment: 35 pages, 3 figures, submitted to Icarus. Other papers in series found at http://www.astro.columbia.edu/~arlin/TLP

Exploring the cognitive development of children born to adolescent mothers in South Africa

This study explores the cognitive development of children born to adolescent mothers within South Africa compared to existing reference data, and explores development by child age bands to examine relative levels of development. Cross-sectional analyses present data from 954 adolescents (10–19 years) and their first-born children (0–68 months). All adolescents completed questionnaires relating to themselves and their children, and standardized child cognitive assessments (Mullen Scales of Early Learning) were undertaken. Cognitive development scores of the sample were lower than USA reference population scores and relative performance compared to the reference population was found to decline with increasing child age. When compared to children born to adult mothers in the sub-Saharan African region, children born to adolescent mothers (human immunodeficiency virus [HIV] unexposed; n = 724) were found to have lower cognitive development scores. Findings identify critical periods of development where intervention may be required to bolster outcomes for children born to adolescent mothers. Highlights: An exploration of the cognitive development of children born to adolescent mothers within South Africa utilizing the Mullen Scales of Early Learning. Cognitive development scores of children born to adolescent mothers within South Africa were lower compared to USA norm reference data and declined with child age. Previous studies utilizing the Mullen Scales of Early Learning within sub-Saharan Africa were summarized, and comparisons were made with the current sample. Findings highlight a potential risk of developmental delay among children born to adolescent mothers compared to children of adult mothers in the sub-Saharan African region

Defects of B-cell terminal differentiation in patients with type-1 Kabuki syndrome

Kabuki syndrome (KS) is a complex multi-system developmental disorder associated with mutation of genes encoding histone-modifying proteins. In addition to craniofacial, intellectual, and cardiac defects, KS is also characterized by humoral immune deficiency and autoimmune disease, yet no detailed molecular characterization of the KS-associated immune phenotype has previously been reported

Cost Structure and Economies of Scale in German Water Supply

Potable water supply in Germany is highly fragmented. A consolidation of the industry could, therefore, lead to lower cost of water supply and price savings for the customers. In this paper we estimate a total cost function for potable water supply based on a unique sample of German water utilities observed between 2004 and 2010. Newly available data allows for a detailed cost modeling approach. Capital stocks are estimated using the Perpetual Inventory Method, while capital costs are estimated using a weighted cost of capital approach. Local water suppliers are found to have strong cost advantages compared to regional suppliers. While the results indicate strong density effects, economies of scale are only found for the smallest water utilities. Thus, the results argue against a consolidation of the industry

Maximal regularity for non-autonomous equations with measurable dependence on time

In this paper we study maximal $L^p$-regularity for evolution equations with time-dependent operators $A$. We merely assume a measurable dependence on time. In the first part of the paper we present a new sufficient condition for the $L^p$-boundedness of a class of vector-valued singular integrals which does not rely on H\"ormander conditions in the time variable. This is then used to develop an abstract operator-theoretic approach to maximal regularity. The results are applied to the case of $m$-th order elliptic operators $A$ with time and space-dependent coefficients. Here the highest order coefficients are assumed to be measurable in time and continuous in the space variables. This results in an $L^p(L^q)$-theory for such equations for $p,q\in (1, \infty)$. In the final section we extend a well-posedness result for quasilinear equations to the time-dependent setting. Here we give an example of a nonlinear parabolic PDE to which the result can be applied.Comment: Application to a quasilinear equation added. Accepted for publication in Potential Analysi