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Postgraduate Research Scholarship in Computational Chemistry

   PhD Opportunities

  Assoc Prof Asaph Widmer-Cooper  Thursday, September 29, 2022  Funded PhD Project (Students Worldwide)

About the Project

A PhD scholarship in computational chemistry is available at the University of Sydney, Australia, in the team of Assoc Prof Asaph Widmer-Cooper.

Funded by the ARC Centre of Excellence in Exciton Science, this scholarship aims to support a multi-disciplinary effort to make efficient, stable and cheap perovskite solar cells, solar windows and related materials. As part of this effort, you will use molecular dynamics simulations to study the formation and dissolution of metal halide perovskites, a class of solution-processable semi-conductor that can be used in a variety of renewable energy applications.

Metal halide perovskites are inorganic or organometallic materials that can be formed into thin crystalline films by depositing a solution of precursor ions onto a substrate and then removing the solvent. This process has been used to make very efficient perovskite solar cells (PSCs) at small scale, however there are barriers to converting this success into a mature technology. For example, PSCs are not as stable under humid environmental conditions as conventional silicon-based solar cells, and it is not currently possible to print high-efficiency PSCs at scale. One of the central problems is that we lack a detailed understanding of how perovskite crystals form at the molecular level and of how to influence this process. To help solve this problem, you will use computational modelling to study the formation and dissolution of metal halide perovskites at the molecular level. This will involve the use of molecular dynamics simulations and statistical mechanics techniques to characterise the mechanism and thermodynamics of these processes, including the effect of changing experimental conditions. This will be done in close collaboration with experimental partners in Melbourne and with other members of our diverse research group at the University of Sydney.

Applicants are encouraged to contact Assoc Prof Widmer-Cooper as soon as possible at . Due to the high volume of applications, applicants who do not meet the profile below may not receive a reply.

Additional information

The Centre of Excellence in Exciton Science is funded by the Australian Research Council and links the University of Sydney, the University of Melbourne, Monash University, RMIT and UNSW, together with other national and international partners.

As a PhD student in the Centre, you will be part of a network of over 100 students and scientists, with regular opportunities to take part in scientific meetings and training programs.

For further information about the Centre, see

This project will include the opportunity to visit experimental collaborators in Melbourne.

Your Profile

You have an Honours or Masters degree in chemistry, physics or related discipline, with confidence in mathematics, strong analytical skills, and an interest in coding. Previous experience with molecular dynamics simulations or statistical mechanics is desirable.

You have excellent communication skills, and can work independently as well as in a team. English language proficiency is essential (minimum IELTS or equivalent overall score of 6.5, with no score below 6)

Funding Notes

The successful candidate will receive a full scholarship covering course fees and living costs, with an annual stipend of $28,854 AUD for up to 3.5 years

Important Date

Application deadline is September 30 but appointment will be made as soon as possible


Please include:

·        Personal statement outlining your motivation for pursuing a PhD in this topic and addressing your ability to contribute to computational chemistry research. (max 3,000 characters). Provide evidence of your confidence in mathematics, strong analytical skills, and interest in coding. If applicable, mention any previous experience with molecular dynamics simulations or statistical mechanics.

·        Academic transcript

·        Reports from 2 academic referees

·        CV, including research experience

Note: it is not necessary to apply for admission before applying for this scholarship. If you have not applied for admission, please enter ‘000000000’ as your Student Identification Number in the application form. 

More information is available here:

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