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. 

Steve's current research aims to use theory and molecular simulation to understand the structure of complex interfacial systems. Examples include polar crystal surfaces in solution, water-graphene interfaces, and electrode-electrolyte interfaces. His work is increasingly focused on using (and developing) classical density functional methods to understand how physical chemistry at the microscopic scale impacts mesoscopic phenomena.

PhD studenship (home fees) available for October 2025

If you are interested in pursuing PhD research in theoretical/computational chemistry, please contact Steve directly. Possible topics include:

• Developing classical density functional theory approaches to understand liquid structure and thermodynamics
• Using theory and molecular simulations to understand electrode-electrolyte interfaces (both equilibrium and nonequilibrium)
• Using theory and simulation to understand crystal surface structure and growth

Recent publications

• Learning classical density functionals for ionic fluids, AT Bui & SJ Cox, arXiv:2410.02556 (2024)
• Symmetry Breaking in the Superionic Phase of Silver-Iodide, A Hajibabaei, WJ Baldwin, G Csányi & SJ Cox, arXiv:2409.15217 (2024)
• A classical density functional theory for solvation across length scales, AT Bui & SJ Cox, J. Chem. Phys. 161, 104103 (2024) 
• Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes, G Pireddu, CJ Fairchild, SP Niblett, SJ Cox & B Rotenberg, Proc. Natl. Acad. Sci. 121, e2318157121 (2024)

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

 

Journal Article

• Bui, A., & Cox, S. (2024). Revisiting the Green–Kubo relation for friction in nanofluidics. The Journal of Chemical Physics, 161, Article 201102. https://doi.org/10.1063/5.0238363
• 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