A 3-Year PhD Studentship in Computational Chemistry and Physics

Supervisors: Prof. Scott Woodley (UCL), Dr Wan Ru Leow (ISCE², A*STAR, Singapore)

Application deadline: 15 April 2025

Interview date: TBC 

Start date: 22 September 2025

Location: London (1.5 years), Singapore (2 years)

Subject areas: Computational chemistry and physics, catalysis, chemical reaction mechanism, green chemistry 

The studentship

This position is fully funded by the UCL-A*STAR (Agency for Science, Technology and Research, Singapore) Collaborative Programme via the Centre for Doctoral Training in Molecular Modelling and Materials Science (M3S CDT) at UCL. The student will be registered for a PhD at UCL where he/she will spend year one followed by second and third years of the PhD at the Institute of Sustainability for Chemicals, energy and Environment (ISCE²) of A*STAR in Singapore, then return to UCL for the final six months to write up the thesis. If successful, the PhD will be awarded from UCL. The studentship will cover tuition fees at the home rate, and an annual stipend of no less than £21,237 increasingly annually with inflation (tax free) pro rata in years 1 and 4. During years 2 and 3, the student will receive a stipend of S$3200 per month directly from A*STAR. In addition, A*STAR will provide the student a one-off relocation allowance.

The Project

Replacing traditional fossil-based feedstocks with clean and replenishable resources can cut emissions and promote sustainability. We seek to develop catalysts and conditions that can electrochemically convert CO₂ and biomass to valuable chemicals and fuels, to realize a circular economy. For example, copper-based catalysts can be tuned to favour CO₂ hydrogenation over hydrogen evolution reaction. A major challenge is to simultaneously achieve high activity, selectivity, and stability. To design better catalysts for this process, we seek to understand the dynamic reaction environment through computational modelling coupled with information from operando spectroscopies. The insights obtained can enable us to continuously refine the catalysts through an iterative loop.

Electronic structure theory (DFT) and machine learnt (ML) potentials will be employed as implemented within the Janus software (supporting MACE ML potentials) and the CHEMSHELL package (to enable modelling of active sites using DFT, whilst embedded within the extended outer MM region). The aim for the first year is to develop a model for the chosen, with guidance from A*STAR, catalyst. In the second and third years, the student is expected to model the active sites of the catalyst, study the reactant-active site interactions, and, with local training provided, perform key electrochemical experiments.

The Candidate 

The applicants should have, or be expecting to achieve, a first or upper second-class integrated Masters degree (MSci, MChem, MEng etc.) or a 2:1 minimum BSc plus a stand-alone Masters degree with at least a Merit in Chemistry, Physics, Materials Science, or a related discipline. The successful applicant will demonstrate strong interest and self-motivation in the subject, good experimental practice and the ability to think analytically and creatively. Good computer skills, plus good presentation and writing skills in English, are required. Previous research experience in contributing to a collaborative interdisciplinary research environment is highly desirable but not necessary as training will be provided.

Interested candidates should initially contact the UCL based supervisor (Scott.Woodley@ucl.ac.uk) with a CV, a degree transcript and a motivation letter expressing interest in the project. Informal inquiries are encouraged. 

Please note that a suitable applicant will first be required to complete MS Form entitled Application for Research: degree Chemistry programme. In addition, it is essential that suitable applicants complete an electronic application form at https://www.ucl.ac.uk/prospective-students/graduate/research-degrees/chemistry-mphil-phd (Select Research degree: Chemistry programme) prior to the application deadline and advise their referees to submit their references as soon as they possibly can. All shortlisted applicants will be invited for an interview no more than 4 weeks after the application deadline. Any admissions queries should be directed to Dr. Zhimei Du (z.du@ucl.ac.uk).