DPhil Studentship in Computational Chemistry

University of Oxford; Oxford; On-site; GBP 18,000 - 23,000; Full time

Benefits offered by this job

Fully funded

Athena SWAN Silver Award

Job summary

University of Oxford in Oxford is offering a fully funded DPhil studentship on Machine Learning Interatomic Potentials for metal-ligand interactions, starting 1 October 2027. The project, supervised by Professor Fernanda Duarte in the Department of Chemistry, involves collaboration with experimentalists and a broad training in computational techniques.

The successful candidate will join a diverse, international group and work on developing MLIPs for catalytic and biological contexts, within the

Qualifications

• Candidates with a first-class or strong upper second-class undergraduate degree in Chemistry or a related subject are encouraged to apply.
• Demonstrated ability to independently learn new skills and commit to long-term research.

Responsibilities

• Develop innovative strategies for generating MLIPs that capture metal-ligand interactions.
• Collaborate with experimentalists and training in a range of computational techniques.
• Contribute to predictive simulations of structural, thermodynamic and kinetic properties.

Skills

Independent learning

Research commitment

Collaborative skills

Computational methods

Education

First-class or strong upper second-class degree in Chemistry

Tools

autodE

mlp-train

Job description

Title: Modelling dynamics and reactivity with Machine Learning Interatomic Potentials

Supervisor: Professor Fernanda Duarte

Start date: 1st October 2027

Applications are invited for a fully funded DPhil studentship in Machine Learning Interatomic Potentials for Metal-Ligand Interactions available from October 2026, to work under the supervision of Professor Fernanda Duartein the Department of Chemistry at the University of Oxford.

The studentship will cover course fees at a Home rate and provide a stipend of no less than the standard UK Research Council rate (currently set at £21,805 p.a.) for 4 years. Please see: https://www.ox.ac.uk/students/fees-funding/fees/status for more information.

The successful candidate will join the Duarte group in the Department of Chemistry to develop innovative strategies for generating Machine Learning Interatomic Potentials (MLIPs) that accurately capture the dynamic nature of metal-ligand interactions. These models will enable predictive simulations of structural, thermodynamic, and kinetic properties in complex systems relevant to catalysis, supramolecular chemistry, and biology. The candidate will benefit from close collaboration with experimentalists, training in a range of computational techniques, as well as being part of a supportive, diverse, and international research team. The Duarte group focuses on the development and application of computational approaches to model chemical processes across multiple size and time scales. The team has pioneered methodologies for exploring chemical reactivity, including tools such as autodE and mlp-train, which form the foundation of this project. More information can be found on the group website.

Candidates with a first-class or strong upper second-class undergraduate degree in Chemistry or a related subject are encouraged to apply. The candidate is expected to have a strong commitment to research and should have demonstrated the ability to independently learn new skills. The successful applicant will be based in the Physical and Theoretical Chemistry Laboratory (PTCL), Oxford.

Queries relating to the application and admission process should be directed to: [e-mail]; tel.: [phone].

The Department of Chemistry holds the Athena SWAN Silver Award and the Duarte group is dedicated to promoting diversity, equality and inclusion.

£21,805 p.a.

Please quote FD/Chem/2027 under ‘Departmental Studentship Applications’. Application deadline: 12.00 noon UK time on Wednesday, 6th January 2027.