Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach

The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of efficient construction of such a PES employing the molecular tailoring approach (MTA) on off-the-shelf hardware. The full calculation (FC) as well as MTA energies at CCSD(T)/aug-cc-pVTZ level for three test molecules, viz. acetylacetone, N-methyacetamide, and tropolone are reported. All the MTA energies are in excellent agreement with their FC counterparts (typical error being sub-millihartree) with a time advantage factor of 3 to 5. The energy barrier from the ground- to transition-state is accurately captured. Further, the accuracy and efficiency of the MTA method for estimating energy gradients at CCSD(T) level are demonstrated. This work brings out the possibility of the construction of PES for large molecules using MTA with the computational economy at a high level of theory and/or basis set

On modelling the Fast Radio Burst population and event rate predictions

Assuming that Fast Radio Bursts (FRBs) are of extragalactic origin, we have developed a formalism to predict the FRB detection rate and the redshift distribution of the detected events for a telescope with given parameters. We have adopted FRB 110220, for which the emitted pulse energy is estimated to be E0 =5.4×1033 J, as the reference event. The formalism requires us to assume models for (a) pulse broadening due to scattering in the ionized intergalactic medium – we consider two different models for this, (b) the frequency spectrum of the emitted pulse – we consider a power-law model Eν ∝ν −α with −5 ≤ α ≤ 5, and (c) the comoving number density of the FRB occurrence rate n(E, wi, z) – we ignore the z dependence and assume a fixed intrinsic pulse width wi = 1ms for all the FRBs. The distribution of the emitted pulse energy E is modelled through (a) a delta function where all the FRBs have the same energy E = E0, and (b) a Schechter luminosity function where the energies have a spread around E0. The models are all normalized using the four FRBs detected by Thornton et al. Our model predictions for the Parkes telescope are all consistent with the inferred redshift distribution of the 14 FRBs detected there to date. We also find that scattering places an upper limit on the redshift of the FRBs detectable by a given telescope; for the Parkes telescope, this is z ~ 2. Considering the upcoming Ooty Wide Field Array, we predict an FRB detection rate of ~0.01 to ~103 d−1

Characterising variation in wheat traits under hostile soil conditions in India

Intensive crop breeding has increased wheat yields and production in India. Wheat improvement in India typically involves selecting yield and component traits under non-hostile soil conditions at regional scales. The aim of this study is to quantify G*E interactions on yield and component traits to further explore site-specific trait selection for hostile soils. Field experiments were conducted at six sites (pH range 4.5-9.5) in 2013-14 and 2014-15, in three agro-climatic regions of India. At each site, yield and component traits were measured on 36 genotypes, representing elite varieties from a wide genetic background developed for different regions. Mean grain yields ranged from 1.0 to 5.5 t ha⁻¹ at hostile and non-hostile sites, respectively. Site (E) had the largest effect on yield and component traits, however, interactions between genotype and site (G*E) affected most traits to a greater extent than genotype alone. Within each agro-climatic region, yield and component traits correlated positively between hostile and non-hostile sites. However, some genotypes performed better under hostile soils, with site-specific relationships between yield and component traits, which supports the value of ongoing site-specific selection activities

DEVELOPMENT OF DOPED NANOPOROUS CARBONS FOR HYDROGEN STORAGE

Hydrogen storage materials based on the hydrogen spillover mechanism onto metal-doped nanoporous carbons are studied, in an effort to develop materials that store appreciable hydrogen at ambient temperatures and moderate pressures. We demonstrate that oxidation of the carbon surface can significantly increase the hydrogen uptake of these materials, primarily at low pressure. Trace water present in the system plays a role in the development of active sites, and may further be used as a strategy to increase uptake. Increased surface density of oxygen groups led to a significant enhancement of hydrogen spillover at pressures less than 100 milibar. At 300K, the hydrogen uptake was up to 1.1 wt. % at 100 mbar and increased to 1.4 wt. % at 20 bar. However, only 0.4 wt% of this was desorbable via a pressure reduction at room temperature, and the high lowpressure hydrogen uptake was found only when trace water was present during pretreatment. Although far from DOE hydrogen storage targets, storage at ambient temperature has significant practical advantages oner cryogenic physical adsorbents. The role of trace water in surface modification has significant implications for reproducibility in the field. High-pressure in situ characterization of ideal carbon surfaces in hydrogen suggests re-hybridization is not likely under conditions of practical interest. Advanced characterization is used to probe carbon-hydrogen-metal interactions in a number of systems and new carbon materials have been developed

Heterogeneous demand and supply for an insurance-linked credit product in Kenya: A stated choice experiment approach

We employ a discrete choice experiment to elicit demand and supply side preferences for insurance- linked credit, a promising market-based tool for managing agricultural weather risks and providing access to credit for farmers. We estimate preference heterogeneity using primary data from smallholder farmers and managers of lenders/insurers combined with household socio-economic survey data in Kenya. We analyse the choice data using maximum simulated likelihood and Hierarchical Bayes estimation of a mixed logit model. Although there are some similarities, we find that there is conflicting demand and supply side preferences for credit terms, collateral requirements, and loan use flexibility. We also analyse willingness to buy and willingness to offer for farmers and suppliers, respectively for the risk premium for different attributes and their levels. Identifying the preferred attributes and levels for both farmers and financial institutions can guide optimal packaging of insurance and credit providing market participation and adoption motivation for insurance-bundled credit product

How the biotin–streptavidin interaction was made even stronger: investigation via crystallography and a chimaeric tetramer

The interaction between SA (streptavidin) and biotin is one of the strongest non-covalent interactions in Nature. SA is a widely used tool and a paradigm for protein–ligand interactions. We previously developed a SA mutant, termed Tr (traptavidin), possessing a 10-fold lower off-rate for biotin, with increased mechanical and thermal stability. In the present study, we determined the crystal structures of apo-Tr and biotin–Tr at 1.5 Å resolution. In apo-SA the loop (L3/4), near biotin's valeryl tail, is typically disordered and open, but closes upon biotin binding. In contrast, L3/4 was shut in both apo-Tr and biotin–Tr. The reduced flexibility of L3/4 and decreased conformational change on biotin binding provide an explanation for Tr's reduced biotin off- and on-rates. L3/4 includes Ser45, which forms a hydrogen bond to biotin consistently in Tr, but erratically in SA. Reduced breakage of the biotin–Ser45 hydrogen bond in Tr is likely to inhibit the initiating event in biotin's dissociation pathway. We generated a Tr with a single biotin-binding site rather than four, which showed a simi-larly low off-rate, demonstrating that Tr's low off-rate was governed by intrasubunit effects. Understanding the structural features of this tenacious interaction may assist the design of even stronger affinity tags and inhibitors

A spatial econometric approach to designing and rating scalable index insurance in the presence of missing data

Index-Based Livestock Insurance has emerged as a promising market-based solution for insuring livestock against drought-related mortality. The objective of this work is to develop an explicit spatial econometric framework to estimate insurable indexes that can be integrated within a general insurance pricing framework. We explore the problem of estimating spatial panel models when there are missing dependent variable observations and cross-sectional dependence, and implement an estimable procedure which employs an iterative method. We also develop an out-of-sample efficient cross-validation mixing method to optimise the degree of index aggregation in the context of spatial index models

Safeguarding human–wildlife cooperation

Human–wildlife cooperation occurs when humans and free-living wild animals actively coordinate their behavior to achieve a mutually beneficial outcome. These interactions provide important benefits to both the human and wildlife communities involved, have wider impacts on the local ecosystem, and represent a unique intersection of human and animal cultures. The remaining active forms are human–honeyguide and human–dolphin cooperation, but these are at risk of joining several inactive forms (including human–wolf and human–orca cooperation). Human–wildlife cooperation faces a unique set of conservation challenges, as it requires multiple components—a motivated human and wildlife partner, a suitable environment, and compatible interspecies knowledge—which face threats from ecological and cultural changes. To safeguard human–wildlife cooperation, we recommend: (i) establishing ethically sound conservation strategies together with the participating human communities; (ii) conserving opportunities for human and wildlife participation; (iii) protecting suitable environments; (iv) facilitating cultural transmission of traditional knowledge; (v) accessibly archiving Indigenous and scientific knowledge; and (vi) conducting long-term empirical studies to better understand these interactions and identify threats. Tailored safeguarding plans are therefore necessary to protect these diverse and irreplaceable interactions. Broadly, our review highlights that efforts to conserve biological and cultural diversity should carefully consider interactions between human and animal cultures. Please see AfricanHoneyguides.com/abstract-translations for Kiswahili and Portuguese translations of the abstract

Safeguarding human–wildlife cooperation

Human–wildlife cooperation occurs when humans and free-living wild animals actively coordinate their behavior to achieve a mutually beneficial outcome. These interactions provide important benefits to both the human and wildlife communities involved, have wider impacts on the local ecosystem, and represent a unique intersection of human and animal cultures. The remaining active forms are human–honeyguide and human–dolphin cooperation, but these are at risk of joining several inactive forms (including human–wolf and human–orca cooperation). Human–wildlife cooperation faces a unique set of conservation challenges, as it requires multiple components—a motivated human and wildlife partner, a suitable environment, and compatible interspecies knowledge—which face threats from ecological and cultural changes. To safeguard human–wildlife cooperation, we recommend: (i) establishing ethically sound conservation strategies together with the participating human communities; (ii) conserving opportunities for human and wildlife participation; (iii) protecting suitable environments; (iv) facilitating cultural transmission of traditional knowledge; (v) accessibly archiving Indigenous and scientific knowledge; and (vi) conducting long-term empirical studies to better understand these interactions and identify threats. Tailored safeguarding plans are therefore necessary to protect these diverse and irreplaceable interactions. Broadly, our review highlights that efforts to conserve biological and cultural diversity should carefully consider interactions between human and animal cultures