figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue
Supplemental MaterialTables with data comparing to literature and with data showing the convergence of the used numerical frequency integration
ZivaHub + Deakin Research Online + DMU Figshare2026 · Crystal structure · unknown
Temperature dependent optical response of plasmonic materials from first principlesAs 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
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Density functional theory study on propane dehydrogenation over VOx based catalystsThis 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
ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue
The Effect of Oxygen Vacancies on Surface and Bulk Charge Storage in La<sub>0.5</sub>Sr<sub>0.5</sub>FeO<sub>3−δ</sub>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<sub>0.5</sub>Sr<sub>0.5</sub>FeO<sub>3−δ</sub> (δ = 0.02–0.38) w
DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Theoretical exploration of char formation during lignin pyrolysisIn 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 Figshare + UCL Research Data Repository2026 · dataset · unknown
Computational study on the selectivity of iron-containing hydroxylaseMany 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
First principles simulation of cement for nuclear waste disposalThe 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
Density functional theory study of the mechanism and reactions of perovskitesPerovskites 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
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Supplementaty materialno caption
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Dual-Modulation Strategy in RuO<sub>x</sub> Improves Activity and Durability in Acidic Oxygen EvolutionDurable oxygen evolution catalysts are needed for proton-exchange-membrane water electrolyzers (PEMWEs) for hydrogen production. Ruthenium-based oxides offer high activity in acids but suffer from instability under oxidative conditions. Here, we study a dual-modulation approach intended to improve activity and durability together: we couple two functionally distinct dopants, one redox-active dopan
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown
Real-time time-dependent density functional theory for the dielectric function of plasmonic materialsTo increase the data storage density of current hard drives Seagate Technology uses heat-assisted magnetic recording (HAMR). HAMR relies on a localised surface plasmon (LSP) to heat a nanometer-sized spot (diameter 50 nm) on the hard-drive platter. HAMR technology requires a plasmonic material which can sustain a high-quality LSP while operating in high-temperature environments for the lifetime of
ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue
Controlled Pt Doping of Silica-Supported Ni Nanoparticles through Surface Organometallic Chemistry on Metals: Applications as Catalysts for Selective Hydrogenation ReactionsSilica-supported Ni/Pt nanoparticles were synthesized through the selective Pt doping of silica-supported Ni nanoparticles using an original approach that can be considered as a Surface OrganoMetallic Chemistry on Metals (SOMC@M). The targeted bimetallic nanoparticles were obtained <i>via</i> the selective grafting of Pt(COD)Me<sub>2</sub> onto the surface of the nickel nanoparticles. The resultin
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Density functional theory calculations on materials in photocatalysisSolar energy which possesses many advantages such as high energy capacity and exhaustive resources has been considered to be the most promising energy to fulfill the growing energy appetite. To effectively harvest the solar energy, photocatalytic water splitting reaction, which transfers the solar energy to the chemical energy contained in HH bonding, has drawn vast attention given that hydrogen m
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset
First-principles calculation of ethylene epoxidation on metal surfacesEthylene epoxidation is one of the essential chemical catalytic reactions. However, how to develop catalysts with high ethylene epoxide (EO) selectivity to reduce the by-product has become an enduring hot topic in the industry. In this work, DFT calculations were utilized to study the mechanism and properties of the catalytic system for ethylene epoxidation. Coverage-dependent microkinetic modelin
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Direct oxidation of methane to methanolMethane is an abundant earth resource important for the energy sector. The development of better catalysts for the complete combustion of methane and the discovery of new catalysts that can directly oxidise methane to methanol are of great scientific importance. The total oxidation of methane to CO2 is considered for amorphous surface palladium oxide. A partially oxidised palladium surface is foun
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
A density functional theory study into the mechanism and reactivity in heterogeneous systemHeterogeneous catalysis is universally acknowledged as a paramount approach in a wide range of the chemical, biological, and energy industries. Moreover, heterogeneous catalysis has also been applied to solving the problem of many aspects in our daily life, such as environmental enhancement, energy shortage, efficient synthesis. Just as its name implies, heterogeneous catalysis is catalysis where
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Understanding catalytic activity, hydrogen adsorption and methanol dissociation on TiO<sub>2</sub> and Pt/TiO<sub>2</sub> surfaceHeterogeneous catalysis is universally acknowledged as a paramount approach in a wide range of the chemical, biological, and energy industries. Moreover, heterogeneous catalysis has also been applied to solving the problem of many aspects in our daily life, such as environmental enhancement, energy shortage, efficient synthesis. Just as its name implies, heterogeneous catalysis is catalysis where
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
A density functional theory study on Titania TiO2: critical mechanism of photocatalytic formaldehyde oxidation and photocatalytic properties analysisSolar energy, as an environmentally friendly and sustainable source of energy, is believed to be the future of mankind. To effectively utilize solar energy, photocatalysis, which converts solar energy into chemical energy, has garnered significant attention over the past years.<br><br>Semiconductor photocatalysis is used in a wide range of applications, such as the treatment of water, pollutants,
UCL Research Data Repository2026 · dataset · unknown
Insight into the structure and reactivity at solid-liquid interfacesThis Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. The first portion of the thesis deals with the background and theoretical methods involved in the research, before presenting calculations on the properties of Pt(111) as a catalytic surface, using Molecular Dynamics (MD) coupled with Dens
ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue
Physicochemical properties of syringic acid-adsorbed XZn<sub>11</sub>O<sub>12</sub> (X = Zn, Ti, Ni, Zr) nanocages and binding interactions with aureusimine biosynthetic cluster reductase domain<p>This study examined the physicochemical features of syringic acid (SA) adsorption on metal-incorporated zinc oxide nanocages (SA@XZn<sub>11</sub>O<sub>12</sub>, X = Zn, Ti, Ni and Zr) using density functional theory, and their binding interactions with the aureusimine biosynthetic cluster reductase domain (AusA) using molecular docking. The adsorption of SA on XZn<sub>11</sub>O<sub>12</sub> nan
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Experimental and DFT Cross-Validation: Synergistic Adsorption Mechanisms and Water Stability Improvement of Core-Shell Hierarchically Porous Multimetallic MIL-100(Fe)@hollow Ni/Co-BTC Composites for Perfluorooctanoic Acid RemovalEfficient perfluorooctanoic acid (PFOA) capture requires synergistic optimization of adsorption kinetics and capacity. Defect-free metal-organic frameworks (MOFs) with well-defined hierarchical pores are key to addressing this challenge, yet single-component MOFs face inherent limitations including monotonous pores, insufficient unsaturated metal sites, and poor water stability, which restrict the
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Direct Evidence of a La–Te Bond and Bonding Regime Differences for Ln–C and Ln–Te in [K(18-Crown 6)(Cp″<sub>2</sub>LnTe<sub>3</sub>)] (Ln = La, Ce, and Nd)Using nonclassical divalent lanthanide precursors as multielectron reducing agents, complexes [K(18-crown-6)(Cp″<sub>2</sub>LnTe<sub>3</sub>)] with Ln = La, Ce, and Nd; Cp″ = 1,3-bis(trimethylsilyl)cyclopentadienyl were synthesized and investigated to elucidate the mechanism of lanthanide-tellurium bonding and the role of 4<i>f</i>-element electron density in stabilizing small chalcogenide chains.
ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue
Computational Supporting Data: Solution Spectroscopic Analysis of Ligand Exchange in Uranium Mono-Oxo Complexes<p dir="ltr">Supporting computational data for the following manuscript:</p><p dir="ltr">Florian Ressnik, Tyler-Rayne Nero, Maximilian G. Bernbeck, Johannes Leisen, Bess Vlaisavljevich,* Julie E. Niklas,* and Henry S. La Pierre*. "Solution Spectroscopic Analysis of Ligand Exchange in Uranium Mono-Oxo Complexes", 2026, Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.6c03607</p>
ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue
Predicting Adsorbate-Solvent Interaction Energies in Zeolite Pores Using Convolutional Neural Networks with Attention MechanismsSolvent effects play a critical role in determining reaction thermodynamics and kinetics in liquid-phase heterogeneous catalysis, particularly in confined nanoporous environments such as zeolite pores. However, accurate prediction of solvation thermodynamics remains computationally prohibitive due to the need for extensive first-principles calculations on diverse solvent configurations. In this wo
ZivaHub2026 · Astronomical catalogue
Tellurium-Based Hybrid Structure for Thermal Management ApplicationsPersonal thermal management (PTM) textiles have been increasingly explored for automotive applications to regulate vehicle surface temperature by reducing ice formation in cold environments without external energy. Developing adaptable PTM fabrics offers a promising strategy for efficient passive thermal management of vehicles in severe cold conditions. In this study, we designed a hybrid photothe