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We have 15 density functional theory PhD Projects, Programmes & Scholarships

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density functional theory PhD Projects, Programmes & Scholarships

We have 15 density functional theory PhD Projects, Programmes & Scholarships

Optimizing CO2 Mineralization: From Particle Aggregation to Growth and Tailored Properties

CO. 2. mineralisation via aqueous carbonate formation can reuse captured CO. 2. to manufacture stable carbonates with a net negative carbon footprint, potentially mitigating or even replacing conventional infrastructure materials. Read more
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Atomistic Simulations of Surface Chemistry underpinning the Atomic-Scale Processing of Materials for AI-driven Nanoelectronics Applications

Project description. Atomic layer deposition (ALD) and atomic layer etching (ALE) are crucial technologies in semiconductor processing, especially as nanoelectronics devices become smaller and more complex. Read more

Spatial distribution of functional diversity and its relationship with ecosystem productivity

Functional diversity works as the essential indicator to study on community dynamics and ecosystem functioning. However, it is still a large gap to clarify spatial distribution of functional diversity. Read more

Electronic and Electrical Engineering: Quantum Technologies EPSRC DTP Funded PhD Scholarship: Diamond NV Quantum Sensor

Sensors play a critical role in many electronic systems, providing important data to power our decision-making. Apart from general physical and chemical sensors, quantum sensors rely on quantum particles to conduct measurement and are able to have many orders of magnitude more sensitive than traditional sensors. Read more

Manipulation of the Polarization in Ultrathin Ferroelectrics

Project Description. In this project you will investigate the properties of ultrathin films of a variety of ferroelectric materials of interest to the microelectronic industry and find strategies to control the magnitude and direction of the ferroelectric polarization. Read more

Pushing the scale boundaries for degradation simulations of industrially relevant materials

Supervisory Team:  Chris-Kriton Skylaris. Project description. The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. Read more

Computational identification of catalytic covalent organic frameworks

Materials like zeolites, which have internal porosity, are widely used as catalysts. By containing chemical reactions within the pores of the material catalysts can be more selective and more active than catalysts in solution. Read more

Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

Supervisory Team. Chris-Kriton Skylaris (80%) Jeremy Frey (20%). Project Description. The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. Read more

Computational modelling of two-dimensional graphene-based materials

Graphene is a novel material with outstanding electronic and mechanical properties. Chemical modification of graphene gives rise to new materials, such as graphene oxide and reduced graphene oxide, with properties very distinct from graphene and with possible applications in photocatalysis and batteries. Read more
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