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335 results for “Theoretical”
Data from: Empirical and theoretical investigation into the potential impacts of insecticide resistance on the effectiveness of insecticide-treated bed nets
In spite of widespread insecticide resistance in vector mosquitoes throughout Africa, there is limited evidence that long lasting insecticidal bed nets (LLINs) are failing to protect against malaria. Here, we showed that LLIN contact in the course of host-seeking resulted in higher mortality of resistant Anopheles spp. mosquitoes than predicted from standard laboratory exposures with the same net. We also found that sub-lethal contact with an LLIN caused a reduction in blood feeding and subsequent host-seeking success in multiple lines of resistant mosquitoes from the lab and the field. Using a transmission model, we showed that when these LLIN-related lethal and sub-lethal effects were accrued over mosquito lifetimes, they greatly reduced the impact of resistance on malaria transmission potential under conditions of high net coverage. If coverage falls, the epidemiological impact is far more pronounced. Similarly, if the intensity of resistance intensifies, the loss of malaria control increases non-linearly. Our findings help explain why insecticide resistance has not yet led to wide scale failure of LLINs, but reinforce the call for alternative control tools and informed resistance management strategies.
Data from: Theoretical constraints on the precision and age range of rehydroxylation dating
Accurate and precise dating methods are of central importance to archaeology, palaeontology and earth science. This paper investigates the expected precision and age range of rehydroxylation dating, a recently proposed technique for fired clays. An expression for combined measurement uncertainty is presented, which takes into account all significant sources of experimental uncertainty. Numerical simulations are performed for comparison. Combined measurement uncertainties of approximately 5% with respect to the age of the ceramic should be possible given well-designed experiments. In this case, the most significant contribution to combined measurement uncertainty is from effective lifetime temperature. In addition, it is shown that precision should be acceptable for recently fired material (less than 1 year). Mismatch of balance resolution to sample mass results in large variation in combined relative uncertainties, which vary by four orders of magnitude (approx. 1–1160%) across recent experimental studies, rendering some recently reported dates meaningless. It is recommended that this ratio be less than 10−6 for a combined relative uncertainty of less than 1%. The age limits of the technique are set by the value of the rate constant and individual sample mineralogy. This theoretical framework should help future interlaboratory comparison as well as optimizing instrument design.
Data from: A synthetic, catalytic and theoretical investigation of an unsymmetrical SCN pincer palladacycle
The SCN ligand 2-{3-[(methylsulfanyl)methyl]phenyl}pyridine, 1, has been synthesized starting from an initial Suzuki–Miyaura (SM) coupling between 3-((hydroxymethyl)phenyl)boronic acid and 2-bromopyridine. The C–H activation of 1 with in situ formed Pd(MeCN)4(BF4)2 has been studied and leads to a mixture of palladacycles, which were characterized by X-ray crystallography. The monomeric palladacycle LPdCl 6, where L-H = 1, has been synthesized, and tested in SM couplings of aryl bromides, where it showed moderate activity. Density functional theory and the atoms in molecules (AIM) method have been used to investigate the formation and bonding of 6, revealing a difference in the nature of the Pd–S and Pd–N bonds. It was found that S-coordination to the metal in the rate determining C–H bond activation step leads to better stabilization of the Pd(II) centre (by 13–28 kJ mol−1) than with N-coordination. This is attributed to the electron donating ability of the donor atoms determined by Bader charges. The AIM analysis also revealed that the Pd–N bonds are stronger than the Pd–S bonds influencing the stability of key intermediates in the palladacycle formation reaction pathway.
Data from: A theoretical foundation for multi-scale regular vegetation patterns
Self-organized regular vegetation patterns are widespread1 and thought to mediate ecosystem functions such as productivity and robustness, but the mechanisms underlying their origin and maintenance remain disputed. Particularly controversial are landscapes of overdispersed (evenly spaced) elements, such as North American Mima mounds, Brazilian murundus, South African heuweltjies, and, famously, Namibian fairy circles. Two competing hypotheses are currently debated. On the one hand, models of scale-dependent feedbacks, whereby plants facilitate neighbours while competing with distant individuals, can reproduce various regular patterns identified in satellite imagery. Owing to deep theoretical roots and apparent generality, scale-dependent feedbacks are widely viewed as a unifying and near-universal principle of regular-pattern formation, despite scant empirical evidence. On the other hand, many overdispersed vegetation patterns worldwide have been attributed to subterranean ecosystem engineers such as termites, ants, and rodents. Although potentially consistent with territorial competition, this interpretation has been challenged theoretically and empirically and (unlike scale-dependent feedbacks) lacks a unifying dynamical theory, fuelling scepticism about its plausibility and generality. Here we provide a general theoretical foundation for self-organization of social-insect colonies, validated using data from four continents, which demonstrates that intraspecific competition between territorial animals can generate the large-scale hexagonal regularity of these patterns. However, this mechanism is not mutually exclusive with scale-dependent feedbacks. Using Namib Desert fairy circles as a case study, we present field data showing that these landscapes exhibit multi-scale patterning—previously undocumented in this system—that cannot be explained by either mechanism in isolation. These multi-scale patterns and other emergent properties, such as enhanced resistance to and recovery from drought, instead arise from dynamic interactions in our theoretical framework, which couples both mechanisms. The potentially global extent of animal-induced regularity in vegetation—which can modulate other patterning processes in functionally important ways—emphasizes the need to integrate multiple mechanisms of ecological self-organization.
Data from: Controlling population of the molecular rotational state and the alignment theoretically by tailored femtosecond laser pulse
We demonstrate that the population of the molecular rotational state through a stimulated impulsive Raman excitation can be controlled by tailoring the femtosecond laser pulse with a V-style phase modulation. The results show that, by precisely manipulating the modulation parameters, both the odd and even populations of the molecular rotational state can be completely suppressed or reconstructed. Meanwhile, the relative excitation between the odd and even populations can be obtained. Finally, we show that field-free molecular alignment can be controlled due to the modulation of the molecular rotational state populations.
Data from: Theoretical models of the influence of genomic architecture on the dynamics of speciation
A long-standing problem in evolutionary biology has been determining whether and how gradual, incremental changes at the gene level can account for rapid speciation and bursts of adaptive radiation. Using genome-scale computer simulations, we extend previous theory showing how gradual adaptive change can generate nonlinear population transitions, resulting in the rapid formation of new, reproductively isolated species. We show that these transitions occur via a mechanism rooted in a basic property of biological heredity: the organization of genes in genomes. Genomic organization of genes facilitates two processes: (i) the buildup of statistical associations among large numbers of genes, and (ii) the action of divergent selection on persistent combinations of alleles. When a population has accumulated a critical amount of standing, divergently selected variation, the combination of these two processes allows many mutations of small effect to act synergistically and precipitously split one population into two discontinuous, reproductively isolated groups. Periods of allopatry, chromosomal linkage among loci, and large-effect alleles can facilitate this process under some conditions, but are not required for it. Our results complement and extend existing theory on alternative stable states during population divergence, distinct phases of speciation, and the rapid emergence of multilocus barriers to gene flow. The results are thus a step toward aligning population genomic theory with modern empirical studies.
Data from: Theoretical and empirical perspectives in ecology and evolution: a survey
Scientific research is often conceptually divided into empirical and theoretical approaches, and researchers often specialize as empiricists or theorists. Both approaches are essential to scientific progress, but interactions between the two groups have at times seemed problematic. I present results from a recent survey of 614 scientists (predominantly ecologists and evolutionary biologists) regarding interactions between theoretical and empirical work. Some overall themes emerged from these results. One theme is a widespread and mutual lack of trust, understanding, and interaction between empiricists and theorists. Another is a general desire, among almost all of the respondents, for greater understanding, more collaboration, and closer interactions between empirical and theoretical work. The final theme is that institutions, such as journals, funding agencies, and universities, are often seen as hindering such interactions. These results provide a clear mandate for institutional changes to improve interactions between theorists and empiricists in ecology and evolutionary biology.
Data from: Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches
A thorough analysis of the photophysical properties involved in electronic transitions in excitation–emission spectra of xylene isomers has been carried out using the time-dependent density functional theory (PBEPBE/6-31 + G(d,p)) method. For the first time a structural and spectroscopic investigation to distinguish isomers of xylene, a widespread priority pollutant, was conducted experimentally and theoretically. The fluorescence properties of xylene isomers (sole and mixture (binary and ternary)) in water were studied. The fluorescence peak intensities of xylenes were linearly correlated to concentration, in the order of p-xylene > o-xylene > m-xylene at an excitation/emission wavelength (ex/em) of 260 nm/285 nm for o-, m-xylene and ex/em 265 nm/290 nm for p-xylene at the same concentration. The theoretical excitation/emission wavelengths were at ex/em 247 nm/267 nm, 248 nm/269 nm and 251 nm/307 nm for o-, m- and p-xylene, respectively. The vertical excitation and emission state energies of p-xylene (ex/em 4.94 eV/4.03 eV) were lower and the internal conversion energy difference (0.90 eV) was higher than those of m-xylene (ex/em 5.00 eV/4.60 eV) (0.4 eV) and o-xylene (ex/em 5.02 eV/4.64 eV) (0.377 eV). The order of theoretical emission and oscillator strength (0.0187 > 0.0175 > 0.0339) for p-xylene > o-xylene > m-xylene was observed to be in agreement with the experimental fluorescence intensities. These findings provide a novel fast method to distinguish isomers based on their photophysical properties.
Data from: Theoretical, thermodynamic and electrochemical analysis of Biotin drug as an impending corrosion inhibitor for mild steel in 15% HCl
The corrosion mitigation efficiency of Biotin drug for mild steel in 15% HCl was thoroughly investigated by weight loss and electrochemical methods. The surface morphology was studied by Contact angle, Scanning electrochemical microscopy (SECM), Atomic force microscope (AFM) and Scanning electron microscopy (SEM) methods. Quantum chemical calculation and Fukui analysis was done to correlate the experimental and theoretical data. The influence of concentration of inhibitor, immersion time, temperature, with activation energy, enthalpy and entropy has been reported. The mitigation efficiency of Biotin obtained by all methods was in good correlation with each other. Polarization studies revealed that Biotin acted as mixed inhibitor. The adsorption of Biotin was found to obey the Langmuir adsorption isotherm. Surface studies showed the hydrophobic nature of the steel with inhibitor and vindicated the formation of a film on the metal surface that reduced the corrosion rate.
Data from: Theoretical conditions for the coexistence of viral strains with differences in phenotypic traits: a bifurcation analysis
We investigate the dynamics of a wild-type viral strain which generates mutant strains differing in phenotypic properties for infectivity, virulence, and mutation rates. We study, by means of a mathematical model and bifurcation analysis, conditions under which the wild-type and mutant viruses, which compete for the same host cells, can coexist. The coexistence conditions are formulated in terms of the basic reproductive numbers of the strains, a maximum value of the mutation rate, and the virulence of the pathogens. The analysis reveals that parameter space can be divided into five regions, each with distinct dynamics, that are organised around degenerate Bogdanov-Takens and zero-Hopf bifurcations, the latter of which gives rise to a curve of transcritical bifurcations of periodic orbits. These results provide new insights into the conditions by which viral populations may contain multiple coexisting strains in a stable manner.
THEORETICAL FOUNDATIONS OF INCLUSIVE EDUCATION FOR CHILDREN WITH DISABILITIES
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Supporting data for theoretical calculations, PXRD measurements and fluorescence emission studies
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ADMINISTRATION OF DIRECT TAXES AND ITS THEORETICAL AND LEGAL BASIS
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THEORETICAL BASIS OF GENDER RELATIONS IN ENGLISH AND UZBEK PHRASES
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THE EMERGENCE OF PSYCHOLINGUISTICS, THE SCIENTISTS' SCIENTIFIC-THEORETICAL VIEWS AND ITS CONNECTION WITH OTHER SCIENCES
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Supplementary Materials for article entitled 'On Italian Spatial Prepositions and Measure Phrases: Reconciling Data with Theoretical Accounts', published in Linguistics
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SCIENTIFIC THEORETICAL FOUNDATIONS OF HEALTH CARE ISSUES IN THE PROFESSIONAL TRAINING OF FUTURE TEACHERS
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"STOCKS ARE THE SCIENTIFIC AND THEORETICAL FOUNDATIONS OF THE MARKET"
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Theoretical description of photoinduced electron transfer in donor-acceptor supramolecular complexes based on carbon buckybowls
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Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.