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Up Directory CCL 18.08.10 PhD position first-principles modelling of molecular-crystal mechanochemistry
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Date: Fri Aug 10 12:32:37 2018
Subject: 18.08.10 PhD position first-principles modelling of molecular-crystal mechanochemistry
A four-year fully funded PhD studentship is available in the group of Dr. Anthony Reilly at Dublin City University with a 
start date of October 2018. This position is funded through the Synthesis and Solid State Pharmaceutical Centre 
(SSPC: and Science Foundation Ireland. The PhD project will focus on developing and applying 
computational methods and protocols to study the mechanical response and stability of molecular crystals, with the
 aim of understanding the mechanochemistry of organics solids at an atomistic level. The application of mechanical stress
 can lead to unexpected changes in solid structure (polymorphism) and even solid-state chemical reactions, which has 
important applications for pharmaceutical solid forms.

The PhD student will use a range of first-principles and first-principles based modelling methods (e.g. density-functional 
theory, crystal structure prediction, molecular-dynamics simulations) to explore the elastic and plastic behaviour of molecular
 crystals, focussing on specific drug molecule solid forms or crystals. They will become highly skilled in the computational 
modelling of molecular materials, with a strong focus on industrially relevant applications. As part of the project the 
student will spend extend research visits in collaborating groups in the UK and will also interact with experimental groups
 in the wider Synthesis and Solid State Pharmaceutical Centre. There will also be an opportunity for industrial placements
and taking advance graduate courses.

The studentship will cover fees up to 5,500k pa and a tax-free stipend of 18,500k pa (both in euros) from October 2018 for
four years. Non-EU students may be liable for higher fees that are not covered by the studentship. 

Candidates should hold, or expect to hold, a minimum of an honours bachelors degree at 2:1 level (or equivalent)  
in chemistry, materials science, or a related subject. Prior experience in computational chemistry, 
solid-state chemistry and/or programming (particularly python) would be beneficial but experience is not essential.
Interested candidates should apply by email to Dr. Anthony Reilly, anthony.reilly *, including a cover letter 
(1 page) explaining their interest in the project topic and mentioning any relevant background and/or experience 
and a Curriculum Vitae.
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