Staff profile

Steve obtained his PhD in Computational Chemistry from UCL in 2014, studying how solid surfaces impact ice nucleation (working under the supervision of Prof. Angelos Michaelides FRS). He then moved to Berkeley to undertake postdoctoral research with Prof. Phillip Geissler, where he developed theories to understand ion solvation in water. In 2017, Steve obtained an 1851 Research Fellowship to continue his research into ion solvation independently in Cambridge, with a greater emphasis on liquid-solid interfaces. Since 2021, Steve has held a Royal Society University Research Fellowship, which has allowed him to build his own research group. In 2024 he moved his URF from Cambridge to Durham, where he also holds the proleptic post of Assistant Professor in Computational Chemistry / Data Science. 

Research interests

Steve's group has played a leading role in developing neural classical density functional theory (neural cDFT) for complex, molecular liquids — using machine learning not to replace physical theory, but to learn the free-energy functionals that cDFT needs, directly from simulation data. Not only does this allow to investigate systems on much larger length scales than possible with molecular simulations, but we can easily model systems in open equilibrium with a reservoir. An additional payoff is that neural cDFT is anchored in exact statistical mechanics; we do not need to assume ad hoc constitutive relations to gain conceptual understanding.

We're now applying this machinery to a range of systems where getting the microscopic physics right actually matters for macroscopic behaviour.

You can find out more about the Cox Group and their research by visiting their website. 

A full list of publications from the group can be found on Google Scholar.

PhD Studentships — Starting October 2027

We welcome applications from enthusiastic and motivated students who are interested in pursuing a PhD in computational/theoretical chemistry.

Two fully funded 4-year PhD positions are currently available and are open to applicants who qualify for UK ("home") fees. International students should contact Steve to discuss other potential funding options.

While contact can be made at any time of year, owing to internal University deadlines for funding, it is highly recommended that you make contact between October and (early) December.

Postdoctoral Research Opportunities

Postdoctoral positions will be advertised when funding becomes available. We are also keen to support applications for independent fellowships (such as 1851 Research Fellowships or Marie Skłodowska-Curie Fellowships). If you are interested in joining the group through one of these routes, please contact Steve to discuss potential projects.

Journal Article

• Molecular interpretability of the bulk electrochemical impedance of concentrated electrolytes
  
  Fairchild, C. J., Cox, S. J., Rotenberg, B., & Sayer, T. (2026). Molecular interpretability of the bulk electrochemical impedance of concentrated electrolytes. Electrochimica Acta, 580, Article 149863. https://doi.org/10.1016/j.electacta.2026.149863
• Wetting transparency of graphene across length scales: Macroscopic transparency but nanoscopic mirror-like behavior
  
  Wang, Y., Litman, Y., Cho, M., Cox, S., & Bonn, M. (2026). Wetting transparency of graphene across length scales: Macroscopic transparency but nanoscopic mirror-like behavior. Chem, 12(9), Article 103023. https://doi.org/10.1016/j.chempr.2026.103023
• A unified machine-learning framework for ab initio multiscale modeling of liquids
  
  Bui, A. T., & Cox, S. J. (2026). A unified machine-learning framework for ab initio multiscale modeling of liquids. Proceedings of the National Academy of Sciences, 123(30), Article e2610049123. https://doi.org/10.1073/pnas.2610049123
• Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture
  
  Zhou, K. L. Y., Bui, A. T., & Cox, S. J. (2026). Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 130(16), 4455-4466. https://doi.org/10.1021/acs.jpcb.6c00640
• Nanoconfined superionic water is a molecular superionic
  
  Coles, S. W., Hajibabaei, A., Kapil, V., Advincula, X. R., Schran, C., Cox, S. J., & Michaelides, A. (2026). Nanoconfined superionic water is a molecular superionic. Science Advances, 12(15), Article eadz6392. https://doi.org/10.1126/sciadv.adz6392
• Dielectrocapillarity for exquisite control of fluids
  
  Bui, A. T., & Cox, S. J. (2026). Dielectrocapillarity for exquisite control of fluids. Nature Communications, 17, Article 2661. https://doi.org/10.1038/s41467-026-69482-1
• A first-principles approach to electromechanics in liquids
  
  Bui, A. T., & Cox, S. J. (2025). A first-principles approach to electromechanics in liquids. Journal of Physics: Condensed Matter, 37, Article 285101. https://doi.org/10.1088/1361-648x/ade7e7
• Symmetry Breaking in the Superionic Phase of Silver-Iodide
  
  Hajibabaei, A., Baldwin, W. J., Csányi, G., & Cox, S. J. (2025). Symmetry Breaking in the Superionic Phase of Silver-Iodide. Physical Review Letters, 134(2), Article 026306. https://doi.org/10.1103/PhysRevLett.134.026306
• Momentum tunnelling between nanoscale liquid flows.
  
  Coquinot, B., Bui, A. T., Toquer, D., Michaelides, A., Kavokine, N., Cox, S. J., & Bocquet, L. (2025). Momentum tunnelling between nanoscale liquid flows. Nature Nanotechnology, 20, 397–403. https://doi.org/10.1038/s41565-024-01842-8
• Learning classical density functionals for ionic fluids
  
  Bui, A. T., & Cox, S. J. (2025). Learning classical density functionals for ionic fluids. Physical Review Letters, 134, Article 148001. https://doi.org/10.1103/PhysRevLett.134.148001
• Revisiting the Green–Kubo relation for friction in nanofluidics
  
  Bui, A. T., & Cox, S. J. (2024). Revisiting the Green–Kubo relation for friction in nanofluidics. The Journal of Chemical Physics, 161(20), Article 201102. https://doi.org/10.1063/5.0238363
• A classical density functional theory for solvation across length scales
  
  Bui, A. T., & Cox, S. J. (2024). A classical density functional theory for solvation across length scales. The Journal of Chemical Physics, 161(10), Article 104103. https://doi.org/10.1063/5.0223750