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School of Physical and Chemical Sciences
  1. School of Physical and Chemical Sciences
  2. PhD/Research
  3. China Scholarship Council Project
  4. Integrating machine learning with density functional theory to develop physics-based ab initio interaction models

Integrating machine learning with density functional theory to develop physics-based ab initio interaction models

Research Group: Center for Condensed Matter Physics
Number of Students: 1-3
Length of Study in Years: 4 years
Full-time Project: yes

Funding

Funding is provided via the China Scholarship Council.  

  • Available to Chinese applicants only.
  • Applicant required to start in September 2026.
  • The studentship arrangement will cover overseas tuition fees for the duration of the studentship.

Project Description

The Centre of Chemical Research and the Centre for Experimental and Applied Physics at Queen Mary University of London host a vibrant and successful community of computational materials scientists. Among the leading researchers in these centres are Dr Alston Misquitta, Dr Devis Di Tommaso, and Professor Anthony Phillips, from SPCS, and Dr Edo Boek from SEMS, each heading active research groups engaged in cutting-edge work at the intersection of atomistic simulations and machine learning.

Their research spans a wide range of innovative topics, including the development of neural network potentials for molecular simulations (e.g., Journal of Chemical Theory and Computation, 2025), electrochemical modelling for the conversion of CO₂ into value-added chemicals (e.g., Advanced Materials, 2024), and molecular-level design of high-performance dielectric polymers (e.g., Nature Communications, 2025).

This project will be conducted through a collaborative co-supervision between the groups of Misquitta, Di Tommaso, and Phillips. It will focus on the integration of machine learning techniques with physics-based ab initio interaction models, including the development and application of effective polarization models from first principles, to solve problems like:

  • PAFS adsorption in activated carbon (in collaboration with Dr Edo Boek)
  • Thermodynamic stability of intermediates involved in electrochemical reactions
  • Environmentally friendly cooling and refrigeration

This list is only indicative, and the precise nature of the project is one we encourage applicants to discuss with us prior to applying. Depending on interests and skills of the applicants, we are open to adjusting the projects.

All projects will involve two supervisors, and in this way, you will be exposed to a wide range of techniques and ideas. We welcome applicants with an inner drive to expand their scientific horizons.

Supervisor Contact Details:

For informal enquiries about this position, please contact Anthony Phillips

E-mail: a.e.phillips@qmul.ac.uk

Application Method:

To apply for this studentship and for entry on to the Chemistry or Physics programmes (Full Time) please follow the instructions detailed on the following webpage:

https://www.qmul.ac.uk/spcs/phdresearch/application-process/#apply

Supervisor Contact Details:

For informal enquiries about this position, please contact Dr Alston Misquitta, Dr Devis Di Tommaso, Professor Anthony Phillips, or Dr Boek

Email: a.j.misquitta@qmul.ac.uk, d.ditommaso@qmul.ac.uk,  a.e.phillips@qmul.ac.uk, and e.boek@qmul.ac.uk 

Key Papers:

Requirements

The minimum requirement for this studentship opportunity is a good Honours degree (minimum 2(i) honours or equivalent) or MSc/MRes in a relevant discipline.

If English is not your first language you will require a valid English certificate equivalent to IELTS 6.5+ overall with a minimum score of 6.0 in all categories.  English language certificate required at application stage.

SPCS Academics: Dr Alston Misquitta, Dr Devis Di Tommaso, Professor Anthony Phillips, Dr Boek

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