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Towards a fundamental understanding of the functioning of crystal sponges: Complementary insights from lab and in silico experiments


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Prof Simon Coles No more applications being accepted Competition Funded PhD Project (UK Students Only)

About the Project

Supervisory Team:   Simon Coles & Graeme Day

Project description

The School of Chemistry (University of Southampton) and Merck (Darmstadt, Germany) are seeking an enthusiastic PhD candidate with a will to use different techniques to uncover fundamental behaviour in a new approach to crystallising commercially important molecules. The Crystal Sponge method can take nanograms of a material and obtain an accurate molecular structure by soaking it into a porous host material and performing X-ray analysis. The method works, but little is known about its driving forces and mechanisms – this studentship will start to provide some of that fundamental understanding.

You will combine experimental and computational methods, principally using X-ray crystallography coupled with crystal structure conformation prediction and molecular dynamics simulations. Programming skills would be advantageous, but not essential. You will work in both an analytical chemistry laboratory environment, at the UK National Crystallography Service as well as using local and national High Performance Computing facilities.

The Crystal Sponge approach is driven by industry demand and this studentship will be embedded in both company and university research environments. You will also be mentored by industry partners and expected to use excellent communication and management skills to collaborate with colleagues in the Merck Innovation Center. The research project will involve at least one 3-6 month placement in the Merck laboratories in Darmstadt and further extended visits. 

Applicants should have a good degree (equivalent to a UK first or upper second class) in chemistry, materials science or a related discipline, and an enthusiasm for cross-disciplinary research. Applicants should thrive in a collaborative environment and expect to work closely with colleagues in crystallography and computational chemistry research groups.

The studentship will commence in October 2021 and run for 3.5 years. Further details of the centres can be found at and and informal enquiries may be made to Professor Simon Coles ([Email Address Removed]).

If you wish to discuss any details of the project informally, please contact Simon Coles, UK National Crystallography Service, Email: [Email Address Removed]

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent).

Closing date: applications should be received no later than 31 March 2021 for standard admissions, but later applications may be considered depending on the funds remaining in place.

Funding: For UK students, Tuition Fees and a stipend of £15,609 tax-free per annum for up to 3.5 years.

How To Apply

Applications should be made online. Select programme type (Research), 2021/22, Faculty of Physical Sciences and Engineering, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Simon Coles

Applications should include:

Curriculum Vitae

Two reference letters

Degree Transcripts to date

Apply online:


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