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We have 21 density functional theory PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships
density functional theory PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships
We have 21 density functional theory PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships
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Point Defect Characterization in Energy Materials
Vacancy related point defects are of fundamental importance for a diverse range of energy materials, from fuel cell materials to fusion reactor wall materials. Read more
Simulations for Correlated Materials
Applications are open for a PhD studentship in Condensed Matter Theory with the focus of correlated materials in the group of Jan Tomczak at King’s College London [. Read more
Electronic Structure & Photochemistry of Molecular Iron(III)-oxo Clusters
PhD project. Electronic Structure & Photochemistry of Molecular Iron(III)-oxo Clusters. Supervisors. Prof. Nicholas Hine & Dr. Sebastian Pike. Read more
Computational Modelling of Organic Reaction Mechanisms
The objective of this project is to provide deep insight into a chosen organic reaction mechanism. The precise project can be aligned with your interests. Read more
Development and application of first-principles simulation tools for interpretation of spectro-electrochemical experiments on renewable-energy and sustainable chemistry interfaces
Development of improved, scalable electrocatalysts for sustainable chemistry applications (CO. 2. recycling, H. 2. fuel production, etc) and energy storage requires understanding and eventual control of reaction mechanisms. Read more
Computational Modelling of Organic Reaction Mechanisms
The objective of this project is to provide deep insight into a chosen organic reaction mechanism. The precise project can be aligned with your interests. Read more
Ab initio thermoelectric transport simulations for complex energy materials
Qualification. Doctor of Philosophy in Engineering (PhD). Start date. 3rd October 2023. Funding for. UK Students for 3.5 years. Supervisors. Read more
Ab initio thermoelectric transport calculations coupled to large-scale nanostructured materials
Qualification. Doctor of Philosophy in Engineering (PhD). Start date. 3rd October 2023. Funding for. UK Students for 3.5 years. Supervisors. Read more
Computational design of metal-organic framework photocatalysts for solar fuel synthesis
"Metal-organic frameworks (MOFs) are porous crystalline materials consisting of metal atoms or clusters connected by organic linkers. Read more
Modelling multi-valent ion intercalation in layered MXene materials for next-generation energy storage
Multi-valent ion batteries, including Mg2+, Ca2+, Zn2+, Al3+-based batteries, are potentially safer, cheaper, and have higher energy densities than those of commercial Li-ion batteries (LIBs). Read more
Last chance to apply
PhD Studentship in Renewable Energy: Development of Solid Electrolytes by a Combined in-Operando XPS-Theoretical Approach
Overview. The EPSRC Centre for Doctoral Training (CDT) in Renewable Energy Northeast Universities (ReNU). is a collaborative doctoral training programme run by the Universities of Northumbria, Newcastle and Durham. Read more
Breaking the 10 GPa 'Pressure Barrier' in Organic Solids
A fully-funded PhD studentship is available to work on a collaborative project held at The Centre for Science at Extreme Conditions at The University of Edinburgh on the effect of extreme pressure on molecular materials. Read more
Autonomous AI-based simulations for advanced materials
Vacancy information. University College London (UCL) is one of the world's leading universities, renowned for its research excellence and commitment to innovation and discovery. Read more
GREENCDT Atomistic modelling retention and transport of tritium in lithium for fusion breeder applications
Future fusion power reactors such as the UK’s STEP reactor, due to begin construction in the next 10 years, will require the tritium fuel to be generated (bred), extracted, separated, and regenerated into new fueling (either pellets or gas) prior to (re-)introduction into the fusion core. Read more
The Contribution of Lattice Vibrations to Switchable Spin-Crossover Crystals
Research Group:
School of Chemistry
Spin-crossover is a high-spin-to-low-spin transition at a transition metal centre, induced by temperature or pressure. It is common in iron chemistry, but also occurs in some compounds of other common metals. Read more
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