976 datasets

NCL Data2026 · Crystal structure

Using first-principles density functional theory calculations, this study investigates how crystallographic edge geometry and independently varied graphene-segment and graphane-spacer widths govern the field-induced response of same-lattice graphene/graphane/graphene nanoribbon nanocapacitors. Patterned hydrogenation creates laterally integrated, electronically distinct regions within a common car

NCL Data2026 · dataset

<p dir="ltr">Herein, density functional theory calculations are employed to investigate twelve potassium-based perovskites, KBX₃ (B = Ge, Sn, and Pb; X = F, Cl, Br, and I), using both unit-cell and supercell representations.</p>

NCL Data2026 · Crystal structure

With an interest in sustainable polymers derived from nucleoside building blocks, d-thymidine and carbon disulfide (CS₂) were used as synthetic precursors to construct a <i>trans</i>-fused, 6,5-membered bicyclic xanthate, 3′,5′-cyclic <i>N</i>³-(3-butenyl)-d-thymidine <i>trans</i> xanthate, for ring-opening polymerization (ROP) to yield stereo- and regiochemically defined hom

figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

α-Diimine dianion ligated dialumane [L(THF)Al–Al(THF)L] (<b>1</b>), in cooperation with Na metal, readily mediates dearomatizing C–C coupling of pyridines with high regioselectivity. Treatment of <b>1</b> with pyridine (Py) and Na in a 1:1:1 molar ratio in toluene at room temperature afforded coupled complex [Na(THF)₆]₂[LAl–Al(L)(μ-C₁₀H₁₀N₂)Al

Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Crystal structure

In six-coordinate complexes with <i>S</i> ≥ 1, deviations from perfect <i>O</i>_<i>h</i> geometry lead to magnetic anisotropy. We have studied (NBuⁿ₄)₂[Re^IVX₆] (<b>Re–X</b>; X = Cl, Br, I; <i>S</i> = 3/2), including zero-field splitting (ZFS) in <b>Re–I,</b> by advanced spectroscopies [far-IR magneto-spectroscopy (FIRMS), high-freque

figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

The source data supporting the conclusions of this study include scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images for morphological characterization, X-ray photoelectron spectroscopy (XPS) for surface chemical states, X-ray diffraction (XRD) for crystalline phase identification, in-situ Fourier-transform infrared spectroscopy (in-situ FT-IR) for tracking reactio

figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

Tables with data comparing to literature and with data showing the convergence of the used numerical frequency integration

figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr"><b>The files are organized into the following main directories:</b></p><ul><li><b>Structure/</b></li><li><b>Validation/</b></li></ul><h2 dir="ltr"><b>Structure</b></h2><p dir="ltr">This directory contains the structural data used for molecular dynamics (MD) simulations and for generating the training dataset for the Moment Tensor Potential (MTP).</p><h3 dir="ltr"><b>MD_structure/</b><

figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

α-Diimine dianion ligated dialumane [L(THF)Al–Al(THF)L] (<b>1</b>), in cooperation with Na metal, readily mediates dearomatizing C–C coupling of pyridines with high regioselectivity. Treatment of <b>1</b> with pyridine (Py) and Na in a 1:1:1 molar ratio in toluene at room temperature afforded coupled complex [Na(THF)₆]₂[LAl–Al(L)(μ-C₁₀H₁₀N₂)Al

Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Since their discovery in 1973, transition metal Fischer carbynes have become a foundational class of metal-carbon triple bond in organometallic chemistry. However, even though the uranium Fischer carbyne bonding motif has been a fundamental target in f-element chemistry, its isolation has remained challenging. Here, we report the synthesis and characterization of the uranium Fischer-t

UCL Research Data Repository2026 · dataset · unknown

Two-dimensional (2D) materials have attracted immense attention due to their novel and exceptional characteristics such as atomically thin body, large surface area to volume ratio, unique electronic properties, and high charge carrier mobilities. This makes 2D materials promising candidates for the next generation of low-power, high performance electronic devices. In this thesis, the mechanical, v

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset

Global warming has spurred interest in CO₂ utilization. Coupling reverse water–gas shift (RWGS) with hydroformylation allows olefins to react with H₂/CO₂ to produce valuable aldehydes, which is a profitable reaction and helps with carbon fixation. However, temperature mismatch between the two reactions and limited mechanistic understanding hinder the rational desig

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

Magnetism in recently discovered van-der-Waals (vdW) materials such as CrI3 has opened new avenues in the study of fundamental spin interactions in two dimensions (2D). Such developments allow us to assess whether magnetism in 2D is a smooth continuation from low-dimensional magnetic materials, or if new physics and magnetic behaviour arise due to the reduced dimension.<br><br>In this thesis, we p

ZivaHub + Deakin Research Online + DMU Figshare2026 · Crystal structure · unknown

As part of the next generation of hard drive technologies for Seagate Technologies, heat assisted magnetic recording (HAMR) relies on the novel combination of plasmonics and material design. The material choice of the near field transducer (NFT) as part of HAMR is critical to the efficiency and effectiveness of future hard drive technologies. The NFT is subjected to intense environmental condition

UCL Research Data Repository2026 · Crystal structure · unknown

The proposed final resting place for radioactive waste in the UK is a geological disposal facility that will be built at a location in the UK, which has yet to be chosen, at some unspecified time in the future. To safely commit a waste material into this facility requires knowledge about the long-term behaviour of the material in the disposal conditions. It is critical to consider what effect the

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

This thesis describes a density functional theory (DFT) study for the mechanism of propane dehydrogenation on the surface of vanadium-based oxide catalysts. Through DFT calculations, a range of catalysts were used in the reaction simulations to demonstrate the catalytic activity of different vanadium oxide catalysts. These include oxygen-vacant V2O5 catalysts, platinum-doped VOx catalysts and γ-Al

UCL Research Data Repository2026 · dataset

We herein report the synthesis and characterization of a series of PNP-coordinated rhodium vinylidene complexes with a carbazole-based PNP pincer ligand framework. The availability of the reactive 14-valence electron [(PNP)Rh^I] complex <b>1</b> allowed a step-by-step monitoring of the metal-centered conversion of the terminal alkyne to the coordinated vinylidene. In a first step, the R–

ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown

Two projects arc contained within this thesis. Both projects are concerned with modelling the effects that manipulating the structure of materials can have on the properties of technologically useful materials. The first project concerns the calculation of EELS spectra of bismuth ferrite (BFO), lanthanum strontium manganate (LSMO) and doped BFO in different strain regimes to model a thin-film inte

ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue

Oxygen vacancies are widely used to tune the electrochemical performance of transition metal oxides, yet their isolated contribution to charge storage remains difficult to quantify because vacancy concentration and morphology typically change simultaneously. Here, we investigate the effect of oxygen deficiency on charge storage in La_0.5Sr_0.5FeO_3−δ (δ = 0.02–0.38) w

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

The electronic structure of warm dense matter has been investigated using absorption spectroscopy by looking at shifts in the K-edge position of shocked compressed parylene-C and potassium chloride. The Vulcan laser facility was used to drive double sided shocks into the embedded chlorine samples creating a warm dense matter state with compressions greater than four times solid density and tempera

DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

In this thesis, we explore the formation of char during lignin pyrolysis. This is accomplished using computational chemistry to study the energetics and mechanisms of reactions involved in lignin char formation.<br> <br>In Chapter 1, the background for the project is given, highlighting the global climate and energy crises, as well as providing an overview of biomass, biofuels, and biomass thermoc

ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown

Global warming drives the need for intergrated carbon capture and utilisation (ICCU) technologies. This study investigates dual-functional materials (DFMs) for ICCU-dry reforming of methane (ICCU-DRM) and ICCU-reverse water-gas shift (ICCU-RWGS) reactions. <br><br>A Ni0.05/CaO0.95 DFM was evaluated under various simulated flue gas conditions (10 % CO2/N2; 10 % CO2 + 6% H2O/N2; 10 % CO2 + 6.7 % O2/

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

Many Iron-containing hydroxylases have a high degree of regio- and diastereoselectivity and can be used as biocatalysts for producing specific chiral alcohols from un-active C-H sites. Here C-H functionalization catalyzed by Iron-containing heme and nonheme were studied, using cytochrome P450 and PtlH as examples. In this work, the C-H activation in the hydroxylation reaction of a model substrate

ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown

The immobilization of wastes that arise from the decommissioning of the UK civil nuclear program is a significant challenge facing both industry and researchers. The current plan for nuclear industry is to dispose of wastes within a deep underground facility and to use cement to immobilise many of these waste forms. However, there is a lack of understanding regarding the true structure of cement a

ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset

Perovskites have transformed the fields of photovoltaics and catalysis with their exceptional optoelectronic properties, tunable band structures, and cost-effective fabrication. Their versatility in applications ranging from solar cells to photocatalysis makes them a crucial material for advancing sustainable energy solutions and addressing global energy challenges. However, challenges related to