We have 52 Latest Computational Chemistry PhD Projects, Programmes & Scholarships

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Latest Computational Chemistry PhD Projects, Programmes & Scholarships

We have 52 Latest Computational Chemistry PhD Projects, Programmes & Scholarships

Computationally driving automated functional materials discovery for net zero technologies with machine reasoning and decision-making

This project, suited to a student with a Computer Science or Mathematics background, will formally define the nature and consequences of the decisions that need to be made in the automated workflow and identify both the optimal combination of existing methods and tools to accelerate discovery and the gaps in capability that currently exist. Read more

Automated experimental functional materials discovery for net zero technologies

The discovery of materials that will drive technologies for the net zero transition, such as batteries, solar absorbers, rare-earth-free magnets for wind power and myriad other unmet needs, is a scientific and societal grand challenge that requires experimental realisation of materials in the laboratory. Read more

High-throughput first-principle simulations of charge transport in organic semiconductors

This project focuses on application of first-principle, fully quantum simulation methods such as Hybrid Monte-Carlo to study charge transport in a vast class of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials). Read more

Large-scale electrochemical DFT models of a PEM hydrogen fuel cell

Supervisory Team: Chris-Kriton Skylaris (90%) Andrea Russell (10%). Project description. Proton-exchange Membrane (PEM) hydrogen fuel cells are an emerging technology for environmentally sustainable transport and other carbon-neutral energy applications. Read more

Multifidelity simulations for high-throughput generative protein engineering pipelines

  Research Group: Institute of Quantitative Biology, Biochemistry and Biotechnology
The goal of this PhD project is to develop and combine data-driven and physics-driven computational methods to enable the rapid and accurate optimisation of protein sequences for bioengineering applications. Read more
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Global structural analysis of crystal structure prediction landscapes

Supervisory Team:  Prof. Graeme Day. Project description. A fully funded 3.5-year PhD studentship is available in the area of computational materials discovery, as part of a prestigious international Synergy grant funded by the European Research Council. Read more

Machine learning analysis of large-scale crystal structure prediction

Supervisory Team:  Prof. Graeme Day. Project description. A fully funded 3.5-year PhD studentship is available in the area of computational materials discovery, as part of a prestigious international Synergy grant funded by the European Research Council. Read more

Rational design of photo/electrocatalysts towards Green Nitrogen Fixation and Ammonia Production

In an era marked by the urgent need for sustainable solutions, this project stands at the forefront of innovation in catalysis, focusing on the rational design of photo/electrocatalysts for nitrogen fixation and ammonia production. Read more

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