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We have 103 Computational Chemistry PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships in the UK






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Computational Chemistry PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships in the UK

We have 103 Computational Chemistry PhD Projects, Programmes & Scholarships PhD Projects, Programmes & Scholarships in the UK

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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AI for selection of corrosion inhibitors: Enabling real-world in silico evaluation

This PhD provides an exciting and unique opportunity for someone to work at the interface between two quite different fields, namely corrosion control and pharmaceutical drug design, to test the following hypothesis. Read more

Machine learning and data science for materials discovery

New materials hold great promise in addressing global challenges that our society faces today. For instance, green hydrogen as a sustainable transport fuel requires the development of materials for better electrolysers to accelerate the transition to clean transportation. Read more

Combinatorial Optimisation and Machine Learning for Crystal Structure Prediction

The University of Liverpool invites applications for a fully funded PhD studentship in Computer Science aimed at the creation of new Crystal Structure Prediction (CSP) tools leveraging mathematical optimisation, machine learning, and fundamental understanding of this problem. Read more

Towards boosting photosynthesis by plant nanobionics

The department of Chemical Engineering at the University of Bath is inviting applications for the following fully funded PhD project, expected to commence by September 2023. Read more
Last chance to apply

Electrically conductive MOFs for energy storage

Porous coordination polymers (PCPs) and metal–organic frameworks (MOFs) are intrinsically porous extended solids formed by coordination bonding between organic ligands and geometry-directing metal ion clusters. Read more

Transparency in neural ordinary differential equations

Neural ordinary differential equations (neural ODEs) are a relatively recent development (. in the field of machine learning, where the hidden state dynamics of certain neural network architectures can be reformulated as numerical solutions of a differential equation. Read more

Studies of oxygen transport & human oxygenases via computer simulation and machine learning

The human body can sense changes in atmospheric oxygen levels and adjust its metabolic activities to suit the local environment. This is why we are able to live at a variety of altitudes ranging from below sea level to up on high mountains. Read more

Computational polymer mechanochemistry

The group’s core expertise is in polymer mechanochemistry (.,. an emerging area of science at the interface of chemistry, physics and engineering. Read more

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