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A 3-Year PhD Studentship in Computation-driven design of supramolecular organocatalysts

   Centre for Doctoral Training in Molecular Modelling and Material Science, UCL

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  Dr TC Lee  No more applications being accepted  Competition Funded PhD Project (European/UK Students Only)

About the Project

Supervisors: Dr. Tung Chun Lee (UCL), Prof. Yong-Wei Zhang (IHPC, A*STAR, Singapore)

Application deadline: 15/04/2022

Interview date: TBC (2 to 4 weeks after the application close date)

Start date: 26 September 2022

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

Subject areas: supramolecular chemistry, host-guest complexes, chemical reaction mechanism, catalysis, generative machine learning, molecular modelling, density functional theory (DFT), ab initio molecular dynamics (AIMD) 

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 1 and the first six months of year 4. The second and third years of the PhD will be spent in the Institute of High Performance Computing (IHPC) of A*STAR in Singapore. The studentship will cover tuition fees at the home rate, and an annual stipend of no less than £17,609 increasingly annually with inflation (tax free) pro rata in years 1 and 4. During years 2 and 3, the student will receive a full stipend directly from A*STAR. In addition, A*STAR will provide the student a one-off relocation allowance.

The project

Understanding the mechanism of how molecules react in chemical catalysis is of interest because it can lead to more efficient chemical processes. For instance, in catalyses that involve encapsulation of reactant molecules within a nanoscale cavity (i.e. a “nanoreactor”, as found in zeolites, metal-organic framework and enzymes), it is known that the reaction rate of a specific pathway can be enhanced if the intermediate species are stabilised by interaction with the cavity wall. Nevertheless, the role of nano-cavities in catalytic mechanism is largely unexplored because it is difficult to isolate and study the highly unstable, short-lived reaction intermediates within the “inner phase”, let alone to correlate a number of intermediates throughout a reaction cascade.

This PhD project aims to design supramolecular organocatalysts using computation-driven approaches, which will synergise with the experimental effort led by the Lee group.[1] Promising organocatalysis systems for both experiments and simulations will be designed via computer-aided discovery approaches, e.g. Monte Carlo Tree Search. Design rules for exotic chemistry in supramolecular and catalytic systems will be obtained through computational investigation into selected host-guest complexes using first principle techniques, e.g. density functional theory (DFT) and ab initio molecular dynamics (AIMD).

Please visit our group websites for more details about our research: 

[1] “Chemistry inside molecular containers in the gas phase”, Nat. Chem., 2013, 5, 376–382.

The candidate 

The successful applicant should have or expect to achieve a 1st or 2:1 class integrated Masters degree (MEng, MSci, MChem etc.) in Chemistry, Physics, Materials Science, or a related discipline. The successful applicant will demonstrate strong interest and self-motivation in the subject, good computational 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 Dr. Tung Chun Lee ([Email Address Removed]) with a CV, a degree transcript and a motivation letter expressing interest in the project. Informal inquiries are strongly encouraged.

Please note that a suitable applicant will first be required to complete MS Form entitled Application for Research: degree Chemistry programme. The next step is to complete an electronic application form at (Select Research degree: Chemistry programme).

All shortlisted applicants will be invited to the interview no more than 4 weeks after the application deadline. 

Any admissions queries should be directed to Dr. Zhimei Du [Email Address Removed]

Applications will be accepted until 15/04/2022.

Funding Notes

Applications are welcome from UK nationals, EU nationals with settled/pre-settled status. Please note that the studentship only covers home fees. The updated rules for eligibility for home fees for next year are available at
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