Modelling the Nucleation and Growth of Organic Crystals from Solution

Queen Mary University of London (QMUL) is proud to be working in partnership with the Commonwealth Scholarship Commission in the UK to offer a wide range of scholarships for postgraduate study at PhD level. In 2017-18, QMUL will be hosting an unprecedented number of Commonwealth Scholars from across the globe.

Applications are invited for a three-year funded PhD studentship starting in October 2017 under the supervision of Dr Devis Di Tommaso. The research group of Dr. Di Tommaso focuses on the development and application of computer modelling techniques to solve a wide range of problems in Physical and Materials Chemistry: polymorphism of organic crystals, computational geochemistry, amorphous materials and catalysis (http://webspace.qmul.ac.uk/dditommaso).

Description of the project: Polymorphism, the ability of a molecule to crystallize in more than one structure, is a major threat in the manufacturing of active pharmaceutical ingredients as two polymorphs can have different bioavailability, stability and therapeutic properties as drug substance. The student working on this project will develop computational chemistry methods to simulate the Crystal Nucleation and Growth of organic molecules, and predict which polymorph of a molecular crystal forms during crystallization from solution. The student will receive training in molecular modelling, including density functional theory, first principles and classical molecular dynamics, free energy methods, development and validation of forcefields, and design and implementation of modular computer codes.

Work will be carried out in the Theoretical and Computational Chemistry Lab housed in the state-of-the-art Joseph Priestley building, where the student will be equipped with a high-performance workstation and given access to institutional and national supercomputing facilities.

The QMUL materials modelling community is also part of the Thomas Young Centre (TYC) for the Theory and Simulation of Materials (http://www.thomasyoungcentre.org), which brings together around 100 research groups from four London Colleges (Queen Mary, Imperial College, King’s College and University College). The TYC represents arguably the highest concentration of computational materials scientists anywhere in Europe, and provides opportunities for collaboration, networking and training that are simply unavailable elsewhere.

Eligibility: Applications are invited from outstanding candidates with commonwealth citizenship (Australia, The Bahamas, Brunei Darussalam, Canada, Cyprus, Malta, and New Zealand) holding or expecting to gain a degree in Chemistry, Physics or Materials Science, and an interest in computational research. The QMUL Commonwealth Scholarships covers a full stipend (paid at the UKVI rate) and full tuition fees. Contact Dr. Di Tommaso by email, along with a CV.

Email: [email protected]

Webpage: http://webspace.qmul.ac.uk/dditommaso/