Perform TGA of powder Ti3C2 MXene to comprehend its thermal stability of terminating groups and core structure

Run typical, coupled θ:2θ scan of dropcast Ti3C2 MXene synthesis product to confirm successful synthesis

Run typical, coupled θ:2θ scan of freeze-dried and powdered Ti3C2 MXene synthesis product to confirm successful synthesis and lack of decomposition during long-term storage

This dataset is for the paper "Vibronic Effects on the Quantum Tunnelling of Magnetisation in Single-Molecule Magnets". It contains the computational inputs/outputs for the [Dy(Cpttt)2]+ cation embedded in two different balls of dichloromethane. The outputs give the optimised structure and vibrational modes (calculated with DFT), the electronic structure (calculated with CASSCF-SO), and the spin-phonon coupling. These data, along with the theoretical vibronic model described in the paper, allow us to show the vibronic contribution to...

Appendix 8.4 Data Files from PhD, Characterising the wild mouse bone marrow: composition and cellular heterogeneity

Identification of optimal concentration in DLS to obtain particle size distributions (PSDs) of Ti3C2 MXene nanoparticles in aqueous suspension

Palaeoecological proxies from peat core HM15, Holcroft Moss, NW England, including radiocarbon data, age-depth model, physical, chemical and biological proxies (pollen and non-pollen palynomorphs).

This folder contains all NMR raw data for the publication entitled " Ultra-selective, ultra-clean 1D rotating-frame Overhauser effect spectroscopy", as well as relevant pulse programs for Bruker spectrometers and shapes files.

Included here are the raw electron paramagnetic resonance data sets, the density-functional theory-computed geometries and the complete active space self-consistent field-computed electronic structures for the complexes [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-triacetate)] and [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-tri(methylphosphinate))]. These data allow us to identify the solution hydration behaviour of the two complexes to show that the first complex incorporates a water molecule in the first coordination sphere, while the second does not.

Training, validation and test set used on the work: Organic Reaction Mechanism Classification with Machine Learning It contains 5,000,000 samples of kinetic profiles for reaction mechanisms transforming a substrate S into a product P, catalyzed by a catalyst, cat. These were generated by solving the corresponding ordinary differential equations corresponding to 20 typical mechanisms. These mechanisms belong to four distinct categories: 1) the core mechanism (M1), is the simplest Michaelis-Menten-type mechanism; 2) mechanisms with bicatalytic...

This is the computational research data for the paper. It contains density-functional theory calculations for the Gd compounds which predict the magnetic coupling within those molecules. The dataset also contains complete active space self-consistent field type calculations for the Y, Tb and Dy molecules, which allow us to explain the experimental UV-visible spectra, and magnetic data.

Mineral compositions in chondrules and associated silica-rich igneous rims (SIRs) from CR chondrites. Electron microprobe data obtained by wavelength-dispersive spectroscopy (WDS) X-ray mapping.

Identification of optimal concentration in DLS to obtain particle size distributions (PSDs) of Ti3C2 MXene nanoparticles in aqueous suspension

This dataset includes scorecards for all 12 ITL1 regions in the United Kingdom. These scorecards indicate for each ITL1 regions how wel the region is peforming as compared to the median of all ITL1 regions in the UK, for a broad set of indicators. These indicators are considered to be drivers of productivity and are classified according to five broad categories: Business performance & characteristics; Skills & training; Policy & institutions; Health & wellbeing; Investment,...

All proteins differentially expressed (adj. p value ≤ 0.01) in nasal samples from patients 3-months post-hospital discharge for COVID-19 between patients who experienced severe peak acute disease compared to mild or moderate.

Participant ratings of each of three environments for six observed qualities. Environments are no-trees, some-trees, and more-trees, each a variation of the same area with varying levels of greenery. 34 participants were shown the environments in virtual reality and asked to rate each of the three on a scale of 1 to 7 for safety, beauty, density, greenness, building height, and road width. Another questionnaire asked the participants for their experience of urban, suburban and...

This is the computational data for our paper describing the electronic structure and magnetic properties of two Dy(III) dimers. In one compound the magnetic anisotropy-directing phenoxy atoms are approximately linear, while in the other compound they are approximately orthogonal. This leads to vastly different magnetic properties, as exposed by the calculations included in this dataset. These have been performed on the crystal structures from XRD, using CASSCF-SO methods.

This is the computational data for our paper describing the electronic structure and magnetic properties of two Dy(III) dimers. In one compound the magnetic anisotropy-directing phenoxy atoms are approximately linear, while in the other compound they are approximately orthogonal. This leads to vastly different magnetic properties, as exposed by the calculations included in this dataset. These have been performed on the crystal structures from XRD, using CASSCF-SO methods.

Research on phenotypic plasticity has often focused on how a given genotype responds to changing physical environments. However, for many species the social environment plays an equally important role due to competition for resources. During early development, the level of competition for limited resources will often depend critically on the number of siblings. Therefore, competition among siblings should drive the evolution of genes that allow flexible responses to realized levels of competition and maternal resource...

Bacterial persistence describes a heterogenous response to antibiotics in clonal populations of bacteria due to phenotypic variation within the population, with a small proportion of cells surviving treatment even at very high concentrations of drug. The aim of this study was to determine whether different natural isolates of E. coli, selected at random from a collection representing the spectrum of genetic diversity in the species, generate different fractions of persister cells. Despite comparable minimum inhibitory...

Organisms provide some of the most sensitive indicators of climate change and evolutionary responses are becoming apparent in species with short generation times. Large datasets on genetic polymorphism that can provide an historical benchmark against which to test for recent evolutionary responses are very rare, but an exception is found in the brown-lipped banded snail (Cepaea nemoralis). This species is sensitive to its thermal environment and exhibits several polymorphisms of shell colour and banding pattern...

Background and objectives: With emerging evidence in support of home haemodialysis (HHD), patient factors which determine uptake of the modality need to be better understood. Self-cannulation (SC) is a major step towards enabling self-care ‘in-centre’ and home HD and remains the foremost barrier to its uptake. Human factors governing this aspect of HD practice are poorly understood. The aim of this study is to better understand self-cannulation preferences and factors which define them in end...

We studied the electrophysiological activity of two classes of Drosophila melanogaster larval olfactory sensory neurons (OSNs), Or24a and Or74a, in response to 1 s stimulation with butanol, octanol, 2-heptanone, and propyl acetate. Each odour/OSN combination produced unique responses in terms of spike count and temporal profile. We used a classifier algorithm to explore the information content of OSN activity, and showed that as well as spike count, the activity of these OSNs included temporal information...

To understand the relative benefits of social and personal information use in foraging decisions, we developed an agent-based model of social learning that predicts social information should be more adaptive where resources are highly variable and personal information where resources vary little. We tested our predictions with bumblebees and found that foragers relied more on social information when resources were variable than when they were not. We then investigated whether socially salient cues are used...

Although it is known that ecosystems are more susceptible to invasion when disturbed, our knowledge of the mechanisms involved remains limited. Recent studies indicate that disturbance-induced changes in soil nutrient availability could influence community invasibility, but the importance of this mechanism in the real world is not known. We tested the hypotheses that (i) exotic plant species profit from drought effects on soil functioning more than do natives; and (ii) grassland invasibility depends on soil...