PhD in Computational Chemistry

   Cardiff School of Chemistry

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  Prof Marc Pera-Titus, Prof R Catlow, Dr A Roldan Martinez  Applications accepted all year round  Funded PhD Project (UK Students Only)

About the Project

Cardiff Catalysis Institute (CCI) is a premier academic catalysis facility in the UK, and a leading heterogeneous catalysis institute with 45 staff scientists. CCI has generated grant income totalling > £50 M since 2008. The CCI is currently housed in a suite of laboratories within the School of Chemistry but will move to brand-new custom-built facilities in the University’s flagship Translational Research Facility early in 2022. It has a wide range of state-of-the-art equipment for catalyst preparation and characterization, and high-computing facilities for running atomistic and force field calculations.

Project Description

We are looking for enthusiastic and highly motivated PhD candidates with excellent track record and solid background in Computational Chemistry (e.g., DFT, GCMC, MD, DPD). The candidate will employ computational techniques based on ab initio and force field methods for predicting the reactivity of catalytic systems in strong connection with experiments. The candidate will work in synergy with a multinational and multicultural team including a group of experimental scientists and engineers.

Academic criteria

Candidates should hold, or expect to gain, a Master of Chemistry or Science in Computational / Theoretical Chemistry.

The ability to collaborate and adapt in an international team is highly preferable and candidates must possess good communication skills in oral and written English.

Applicants whose first language is not English will be required to demonstrate proficiency in the English language (IELTS 6.5 or equivalent). Learn more about our English language requirements for postgraduate students.


Professor Marc Pera Titus

Professor Sir Richard Catlow

Dr Alberto Roldan Martinez (

Start date: 1st April, 1st July or 1st October 2023

How to apply

Applications accepted all year. We reserve the right to close this advert once sufficient applications have been received.

To apply please complete an online application via our website, stating your supervisor’s name(s). 

Applications must include a curriculum vitae, a motivation letter and 2 letters of recommendation by academic referees.

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive environment for all. We welcome applications from all members of the global community irrespective of age, disability, sex, gender identity, gender reassignment, marital or civil partnership status, pregnancy or maternity, race, religion or belief and sexual orientation.

Chemistry (6)

Funding Notes

3 year funded PhD with UKRI level stipend and UK tuition fees only
This studentship is open to Home, EU or Overseas Candidates. However, Overseas and EU candidates should note that they will be required to cover the difference between Home and Overseas/EU fees each year

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