1,013 datasets

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ZivaHub2026 · dataset
Joint scaling of cohesive strength and CF22 fatigue parameters for accelerated fatigue cohesive-zone simulations
Fatigue cohesive-zone simulations are often computationally expensive because accurate resolution of the fracture process zone requires fine interface meshes. This study presents a proof-of-concept procedure for making established static cohesive-strength scaling approaches usable in fatigue cohesive-zone simulations. In quasi-static cohesive-zone analyses, reducing cohesive strength can enlarge t
doi.org ↗Earth & Environmental Science · Engineering · SimulationSynced never
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Simulation · mapped from keyword“NUMERICAL-SIMULATION”
figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue
Supplemental Material
Tables with data comparing to literature and with data showing the convergence of the used numerical frequency integration
doi.org ↗Astronomy & Astrophysics · Chemistry · Computer Science & AI · Earth & Environmental ScienceSynced never
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Simulation via Density functional theory · mapped from keyword“density-functional theory”
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Simulation via Density functional theory · mapped from keyword“density-functional theory”
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Simulation via Density functional theory · mapped from keyword“density-functional theory”
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Simulation via Density functional theory · mapped from keyword“density-functional theory”
ZivaHub + Deakin Research Online + DMU Figshare2026 · Crystal structure · unknown
Temperature dependent optical response of plasmonic materials from first principles
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
doi.org ↗Earth & Environmental Science · Materials Science · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Finite element modelling the forming of components for portable electronic devices
Due to the growing popularity of portable electronic devices, a drive for their continuous development and improvement is ever-present. Micro-speaker components are no different, with new materials and configurations proposed to fulfil these increasing performance requirements. The favourable inherent mechanical properties possessed by poly(ether-ether-ketone) (PEEK) suggest its inclusion as a cri
doi.org ↗Earth & Environmental Science · SimulationSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Density functional theory study on propane dehydrogenation over VOx based catalysts
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
doi.org ↗Earth & Environmental Science · Life Sciences · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · Astronomical catalogue
The Effect of Oxygen Vacancies on Surface and Bulk Charge Storage in La0.5Sr0.5FeO3−δ
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 La0.5Sr0.5FeO3−δ (δ = 0.02–0.38) w
doi.org ↗Astronomy & Astrophysics · Chemistry · Earth & Environmental Science · EngineeringSynced never
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Theoretical exploration of char formation during lignin pyrolysis
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. 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
doi.org ↗Earth & Environmental Science · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Computational study on the selectivity of iron-containing hydroxylase
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
doi.org ↗Chemistry · Earth & Environmental Science · Life Sciences · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
First principles simulation of cement for nuclear waste disposal
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
doi.org ↗Earth & Environmental Science · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Density functional theory study of the mechanism and reactions of perovskites
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
doi.org ↗Earth & Environmental Science · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Supplementaty material
no caption
doi.org ↗Earth & Environmental Science · Physics · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“Density Functional Theory”
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Simulation via Density functional theory · mapped from keyword“Density Functional Theory”
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Simulation via Density functional theory · mapped from keyword“Density Functional Theory”
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
Supplemental Material
The supplementary material provides additional details on methodologies and results of MD simulations described in the main text. It includes a description of equilibration of slabs with polymer/peptide interfaces, LAMMPS data files showing partiail atomic charges assigned to the polymers, and a LAMMPS input script for performing simulations with a Ewald correction term for the slab geometry.
doi.org ↗Astronomy & Astrophysics · Chemistry · Computer Science & AI · Earth & Environmental ScienceSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Living museums: creating a Built Heritage Asset Management Information System (BMIS) to assist decision making in the heritage sector
The conservation of Living Museums is at a critical juncture, threatened by accelerating climate change and the complex demands of maintaining authenticity. This thesis responds to these pressures by developing a novel Built Heritage Asset Management Information System (BMIS) - a digital framework and toolkit designed to transition heritage stewardship from reactive repair to proactive resilience.
doi.org ↗Earth & Environmental Science · Engineering · Humanities · Climate model simulationSynced never
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Simulation via Climate model simulation · mapped from keyword“climate model”
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Simulation via Climate model simulation · mapped from keyword“climate model”
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Simulation via Climate model simulation · mapped from keyword“climate model”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Dual-Modulation Strategy in RuOx Improves Activity and Durability in Acidic Oxygen Evolution
Durable 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
doi.org ↗Chemistry · Earth & Environmental Science · Life Sciences · Medicine & HealthSynced never
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Modelling and simulation of the complex received signal in wireless communication systems
More than ever, emerging wireless communication systems will be expected to offer high-quality service whilst continuing to push the boundaries on reliability and efficiency. This is made even more challenging due to an increasing diversity of use cases, meaning that the propagation conditions encountered are often non-trivial and may not always conform to the classical assumption of independent a
doi.org ↗Earth & Environmental Science · SimulationSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown
Real-time time-dependent density functional theory for the dielectric function of plasmonic materials
To 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
doi.org ↗Earth & Environmental Science · Physics · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown
Advanced particle acceleration mechanisms from laser solid interactions
Advanced particle acceleration mechanisms in laser solid interactions are promising to generate high-energy particle beams with improved beam quality via enhanced laser energy coupling with the target. This thesis presents theoretical and numerical investigations of two advanced particle acceleration mechanisms. The Light Sail - Radiation Pressure Acceleration (LS-RPA) mechanism dominant in accele
doi.org ↗Earth & Environmental Science · Life Sciences · Physics · SimulationSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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 Reactions
Silica-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 via the selective grafting of Pt(COD)Me2 onto the surface of the nickel nanoparticles. The resultin
doi.org ↗Astronomy & Astrophysics · Chemistry · Earth & Environmental Science · Life SciencesSynced never
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
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Simulation via Density functional theory · mapped from keyword“density functional theory”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
Density functional theory calculations on materials in photocatalysis
Solar 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
doi.org ↗Earth & Environmental Science · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown
Investigating the microstructure evolution of additive manufactured parts using multiscale modelling
There are tremendous opportunities within the field of AM that can offer many economic advantages to several industries. Although the technology has been around for a long time, the use of AM for production is still novel. This thesis has made strides in understanding and comparing SLM processing parameters, as well as providing a framework for efficient simulation of Ti6Al4V phase transformations
doi.org ↗Earth & Environmental Science · Engineering · SimulationSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
UCL Research Data Repository2026 · dataset · unknown
Radio frequency heating of magnetic perovskite nanoparticles in solution for biomedical applications
Magnetic nanoparticles (MNPs) are widely used in many different sectors especially within biological applications for heat generation or as contrast agents in magnetic resonant imaging. Our research concentrates on the magnetic susceptibility of MNPs and the effect on heat generation applications for use in biomedical applications as an alternative to invasive treatments such as chemotherapy. In t
doi.org ↗Earth & Environmental Science · Life Sciences · SimulationSynced never
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Simulation · mapped from keyword“simulation”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset · unknown
A hybrid framework for the design of production systems combining simulation and optimisation methods
To address the challenges in modern industries and to improve Industry 4.0 capability, digitalised design methods and solutions need to be more integrated and self-adaptive. However, current approaches for production design methods that can provide adaptive design and planning for manufacturing systems in line with the challenges in Industry 4.0. The core problem in designing and planning f
doi.org ↗Earth & Environmental Science · Engineering · Life Sciences · Mathematics & StatisticsSynced never
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Simulation · mapped from keyword“Simulation”
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Simulation · mapped from keyword“Simulation”
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Simulation · mapped from keyword“Simulation”
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Simulation · mapped from keyword“Simulation”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset
Simulated spectropolarimetry of accretion disc winds
Accretion powers the most luminous systems across the Universe, from close Cataclysmic Variable (CV) stars to distant quasars. Ubiquitous accretion disc winds (ADW), imprint spectral signatures of broad, blue-shifted absorption lines across the emitted continuum from accreting objects. These mass loaded outflows may modify their surroundings, offering a unique window into these dynamic accretin
doi.org ↗Earth & Environmental Science · SimulationSynced never
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Simulation · mapped from keyword“numerical simulation”
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Simulation · mapped from keyword“numerical simulation”
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Simulation · mapped from keyword“numerical simulation”
ZivaHub + Deakin Research Online + DMU Figshare + UCL Research Data Repository2026 · dataset
First-principles calculation of ethylene epoxidation on metal surfaces
Ethylene 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
doi.org ↗Earth & Environmental Science · Life Sciences · Density functional theorySynced never
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
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Simulation via Density functional theory · mapped from keyword“DFT”
ZivaHub + Deakin Research Online + DMU Figshare2026 · dataset · unknown
Mental health crisis assessments: a call for interdisciplinary, forum theatre training
General practitioners (GPs) must be competent in conducting mental health crisis assessments. These are complex, high-risk assessments which can have profound impact on patients, their support networks, health and social care workers and the police. Despite this, GPs receive limited training to prepare. Using scoping study methodology, the first two studies explored what is known about how best to
doi.org ↗Earth & Environmental Science · Humanities · Medicine & Health · Psychology & Behavioral ScienceSynced never
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”
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Simulation · mapped from keyword“simulation”