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We have 171 Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students






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Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

We have 171 Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

A PhD in Computational Chemistry involves the development and application of computational methods in chemistry to solve challenging problems.

What’s it like to study a PhD in Computational Chemistry?

Doing a PhD in Computational Chemistry, you will work with a supervisor who has a specific research aim in mind. You will be learning and implementing computational skills to address questions in Chemistry. You will have the opportunity to combine your knowledge of the mathematical and computational principles with your understanding of Chemistry to create bespoke computational models.

Typical research areas in Computational Chemistry  

Some typical research areas in Computational Chemistry include:

  • Computational drug discovery
  • Molecular systems engineering
  • Nanomaterials and materials design
  • Polymer design
  • Mathematical biology

Typical research questions in Computational Chemistry

Some typical research questions asked in Computational Chemistry include:

  • The development of new computational methods for solving problems in Chemistry
  • Implementation of machine learning techniques for Chemistry analysis
  • Development of novel computational models for complex chemical interactions
  • Developing data analytics solutions for chemical systems

You also have the opportunity to connect your research with the wider field of Chemistry through collaboration with other departments. You can also contribute to undergraduate teaching and training of undergraduates.

PhD in Computational Chemistry entry requirements

The minimum entry requirement for a PhD in Computational Chemistry is normally a 2:1 undergraduate degree in a relevant subject like Physics, Computer Science or Chemistry, with a Masters qualification. Depending on the university, you might also need to submit a research proposal.

PhD in Computational Chemistry funding options

In the UK, PhDs in Computational Chemistry are funded by the Engineering and Physical Sciences Research Council (EPSRC). Projects have funding attached, meaning that you will automatically be awarded funding if you are successful in your application.

It is possible to study a PhD in Computational Chemistry without funding, but it is less common. You might consider funding options like the loan system or graduate teaching assistantship if you are planning to self-fund.

PhD in Computational Chemistry training

Before beginning your research, you will be required to complete certain training modules to gain the skills needed for your research.

PhD in Computational Chemistry careers

A PhD in Computational Chemistry can lead to careers in academia, pharmaceuticals and finance.

PhD in Computational Chemistry also have many applications outside Chemistry. You can also find a PhD in Computational Biology, Physics or Computer Science.

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Reaction Monitoring and Structural Characterisation of Coordination Driven Self-Assembled Systems by Ion Mobility-Mass Spectrometry

Can you envisage a world where building a new catalyst or an artificial enzyme is like following an architectural plan for building a house? This is difficult as we don't even fully understand the construction materials! We research the properties of molecular building-blocks and their "constructed" aggregates, towards drawing up these type of blueprints. Read more

NIHR Exeter BRC Studentship - Investigating the effect of hyperglycaemia on immune cell function

Project description. This PhD project explores the interface between metabolism and immunology. The goal is to increase our understanding of how high blood glucose levels (hyperglycaemia) alters immune cell function. Read more

Using Robotics to Remove the Harmful Effects of Toxic Metals in Industrially Relevant Metal-Catalysed Processes

Organometallic catalysis is one of the most vibrant and essential areas worldwide in scientific research, with impact in a broad range of industrially relevant fields such as pharmaceuticals, agrochemicals and materials. Read more

Understanding the skin barrier through molecular simulation

The barrier function of skin is known to be localized to the stratum corneum, the outermost layer of the skin. The stratum corneum is composed of corneocytes (dead skin cells) surrounded by a dense lipid matrix that serves as the only continuous path for permeation through the skin. Read more

The Spin Deep Within: Physics of Ferropericlase in the Earth’s Lower Mantle

1. Introduction. Even though we live on the surface of the Earth, its mantle in many ways remains a mystery. In particular, there are some fundamental properties of the rocks that comprise the mantle, thousands of kilometers beneath our feet, which remain poorly understood. Read more

Machine Learning for Molecular Modeling

Project description. This PhD project aims to develop Machine Learning methods for Molecular Modeling with a particular focus on aspects relevant to dynamics preserving coarse-graining strategies. Read more

BBSRC NLD Doctoral Training Partnership: Piercing the armour: C. difficile S-layer permeability

Are you interested in a PhD studying antibiotic resistant bacteria and keen to develop your research skills in microbiology combined with computational and imaging methods? Do you want to understand how proteins work, their intricate structures and how they interact with metals?. 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

Understanding structure and dynamics at complex liquid-solid interfaces

A basic aim in chemistry is to understand and control the structure of materials at the atomic scale. We now have many tools at our disposal to characterise and manipulate atomic structure under "clean" conditions e.g., under vacuum. Read more

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