PhD Studentship: Computational Modelling of Nucleation and Growth of Organic Crystals from Solution Category: Job Date: 30-Jun-2014 Message: Applications are invited for a three-year funded PhD studentship starting in October 2014 under the supervision of Dr Devis Di Tommaso in the School of Biological Chemical Sciences at Queen Mary University of London. The student will apply computational chemistry methods for simulating the nucleation and growth of organic crystals, and predicting molecular crystal polymorphism during crystallization from solution. 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 ability to control the polymorphism of crystals during crystallization from solution is a challenging, albeit fundamental aspect for the synthesis of pharmaceuticals, and the approach that is most commonly adopted to control the formation of organic crystals is the modification of the solution chemistry (nature of the solvent and concentration type of additives), but this vital strategy is still, by and large, empirical and based on trial-and-error. The aim of this research project is to develop and apply state-of-the-art computational chemistry techniques to simulate the nucleation and growth of molecular crystals from complex solution environments, determine how the solution chemistry affects the formation of organic crystals, and develop accurate theoretical methodologies for the prediction of molecular crystal polymorphism during crystallization from solution. The student will gain a detailed knowledge of computational chemistry methods, including density functional theory, molecular dynamics, free energy methods, and in the development and validation of force-fields. Transferable skills such as design and implementation of modular computer codes, and soft skills such as reporting of results orally and writing, in both academic and industrial settings, project planning and management will also be developed. Work will be carried out in the Theoretical 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. Eligibility: Applications are invited from outstanding candidates of any nationality holding or expecting to gain a degree in Chemistry, Physics, or related subject, and an interest in computational research. Experience in computational modelling is desirable but not essential. The position is fully funded for 3 years and covers PhD tuition fees and a tax free stipend (starting at ￡15,863 per annum). Informal enquires are strongly encouraged. Contact Dr Devis Di Tommaso ( d.ditommaso@qmul.ac.uk ) along with a CV. Applications will be considered in the order that they are received and the position will be considered filled when a suitable candidate has been identified. Email: d.ditommaso@qmul.ac.uk Webpage: http://webspace.qmul.ac.uk/dditommaso/
EPSRC Centre for Doctoral Training in Cross-Disciplinary Approaches to Non-Equilibrium Systems (CANES) 10 fully-funded 4-year PhD studentships at King's College London Apply by 28 April 2014 for Sept 2014 entry (late consideration possible) Non-equilibrium processes underpin many challenging problems across the natural sciences. The mission of CANES is to train a new generation of researchers in cross-disciplinary approaches to non-equilibrium systems, focussing on the three key strands of theoretical modelling, simulation and data-driven analysis (see ow.ly/vqCPG ). It draws on a broad range of supervisor expertise in Mathematics, Physics, Chemistry, Informatics, Computational and Systems Biomedicine, Earth and Environmental Sciences, including partners at Imperial College London, University College London and Queen Mary London. The training programme consists of a first year combining taught courses and research projects, leading to the award of an MSc. In years two to four, the programme will include open question sandpits, master classes, journal clubs and an annual retreat. Students will also be able to undertake internships at a broad range of industrial and international academic partners. Funding for CANES students covers course fees, a stipend for living expenses (£15,863 per year), and conference travel and internship funds. The programme can support UK applicants as well as a limited number of students from the EU and overseas. Applications are now invited from candidates with excellent undergraduate or equivalent qualifications in any relevant discipline including mathematics, physics, chemistry, engineering, materials science, biophysics, geophysical sciences and computer science. A strong background in quantitative science will be essential for students to take full advantage of the CANES training programme. Please see http://www.kcl.ac.uk/canes/ for further details of how to apply. Interested candidates should apply by 28 April 2014. Applications received after this date will be considered as long as places remain. Informal enquiries can be addressed to the CANES Director, Prof. Peter Sollich ( peter.sollich@kcl.ac.uk ).
Postgraduate Scholarship in Theoretical Physics Project title: Topological Transitions in Superconductors Supervisor: Dr Jorge Quintanilla A funded PhD position is available in the field of theoretical physics. At many phase transitions, something changes qualitatively. This can often be understood through “broken symmetry,” a simple idea that explains phenomena as diverse as the shape of a snowflake, the Higgs mechanism, and superconductivity. More recently, it has been realised that some phase transitions involve a qualitative change without a change of symmetry. In such “topological transitions” what changes is the topology of the many-body state. For example, the nodal lines of a superconductor (the lines on the Fermi surface where the wave function of the electron pairs changes sign) could reconnect in a non-trivial way. We have recently predicted experimental signatures of topological transitions in the bulk properties of superconductors. The project involves developing this theory further to include strong electron-electron correlations and disorder. The research will involve creating simple models analytically and then writing computer code to solve them. There will be a close link to experiments carried out at the ISIS Facility (STFC Rutherford Appleton Laboratory, Oxfordshire). The successful candidate will be based in the School of Physical Sciences at the University of Kent's main campus in Canterbury and work under the supervision of Dr J Quintanilla (Kent), with co-supervision by Dr A D Hillier (ISIS). We envisage some periods spent at ISIS and visits to our collaborator Prof J F Annett (Bristol). This PhD Studentship is due to start in September 2014. Entry requirements and Funding : Applicants should have or expect to obtain a first or upper second class honours degree (or equivalent) in Physics, Mathematics or a related subject. This is a 50 th Anniversary Scholarship, which will be offered at the standard UK Research Councils' rate (currently ￡13,863; to cover living costs) and will additionally cover tuition fees at the Home/EU rate (currently ￡3, 996 per annum). Webpages : blogs.kent.ac.uk/strongcorrelations www.isis.stfc.ac.uk/groups/muons www.phy.bris.ac.uk/people/annett_jf Contact : For further information or informal enquiries, please contact Dr Jorge Quintanilla j.quintanilla@kent.ac.uk . Deadline Date for Applications: Friday 14th February 2014 Interviews to be held between: 3rd- 7th March 2014 How to Apply: To apply for this Studentship please go to http://www.kent.ac.uk/courses/postgraduate/212/physics#ug_apply_form . Click on Apply, select Full time, PhD, and enter the required information. Please note that you will be expected to provide personal details, education and employment history and supporting documentation (Curriculum Vitae, Transcript of Results, Two Academic References).
Doctoral positions in Computational Physics at Binghamton University - State University of New York Date: 10-Dec-2013 12:00 Message: Multiple positions for PhD studies in computational physics are available at Binghamton University – State University of New York. This is an exciting time in the Physics department at Binghamton. The number of faculty in physics is being significantly increased, with a focus on condensed matter and materials physics. This includes a significant expansion in the number of faculty pursuing computational physics focused on the prediction and realization of new materials, such as metal-oxide catalysts, electrodes in Li-based batteries and phonon-mediated superconductors for energy generation, storage and transport. PhD students working in these areas will learn and apply state-of-the-art computational methods, from density functional theory to evolutionary algorithms, to model a variety of materials’ properties. The research is being used to guide and understand the activities of experimental groups both globally and at Binghamton. Candidates with a background in computational or theoretical Physics and an interest in computer simulations are particularly encouraged to apply. Physics graduate students are typically fully supported by the Physics department through either teaching assistantships or research assistantships. For more information about the position, the application process, and the Department please see http://www2.binghamton.edu/physics/ or send email to bwhite@binghamton.edu . Online applications to the program can be found at http://www2.binghamton.edu/grad-school.
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