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PhD in Computational Chemistry - In silico prediction of crystal polymorphism during nucleation from solution

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A PhD studentship in computational chemistry is available to start in October 2014 in the School of Biological and Chemical Sciences at Queen Mary, University of London (QMUL), under the supervision …

A PhD studentship in computational chemistry is available to start in October 2014 in the School of Biological and Chemical Sciences at Queen Mary, University of London (QMUL), under the supervision of Dr. Devis Di Tommaso.

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  • 1. PhD in Computational Chemistry In silico prediction of crystal polymorphism during nucleation from solution A PhD studentship in computational chemistry is available to start in October 2014 in the School of Biological and Chemical Sciences at Queen Mary, University of London (QMUL), under the supervision of Dr. Devis Di Tommaso. QMUL is one the UK's leading research-focused higher education institutions, where multidisciplinary research is carried out at the highest level. It is also a member of the prestigious Russell group of top UK universities. The research group of Dr. Di Tommaso, a Royal Society Industry Fellow and Lecturer in Computational & Theoretical Chemistry at QMUL, focuses on the development and application of computer modelling techniques to solve a wide range of problems in Physical and Materials Chemistry: nucleation and crystal growth, parametrization of forcefields, amorphous materials and catalysis (http://webspace.qmul.ac.uk/dditommaso). A PhD studentship is available to work on a project that seeks to apply computational approaches for the prediction of molecular crystal polymorphism during solution crystallization. Polymorphism, the ability of 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 in this particular PhD position will exploit state-of-the-art computational chemistry techniques to simulate the nucleation and growth of molecular crystals from solution and determine how the solution chemistry (nature of the solvent, type and concentration of of additives in the solution) affects the formation of molecular crystals during solution crystallization. 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. Transferable skills such as reporting of results orally and in writing, time management, project planning will also be developed, with assistance of our dedicated staff at QMUL. Free English language courses are also available through the Queen Mary Language Centre. 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. Funding Details: The position is fully funded for 3 years and covers PhD tuition fees, together with a tax free stipend (starting at £15,726 in 2013). Eligibility: Applications are invited from outstanding candidates of any nationality holding or expecting to gain a degree in Chemistry, Physics or Materials Science, and an interest in computational research. Experience in computational modelling is desirable but not essential. Informal enquiries are strongly encouraged. Contact Dr. Di Tommaso by email, along with a CV. Email: d.ditommaso@qmul.ac.uk Webpage: http://webspace.qmul.ac.uk/dditommaso/

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