PhD in ML Interatomic Potentials for Metal–Ligand Dynamics

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

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