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PhD position in Theory of Electroactive Hybrid S ... (No replies)

2 weeks ago
aronwalsh 2 weeks ago

Applications are invited for a fully-funded 4-year PhD position on semiconducting organic-inorganic solids to join the group of Professor Aron Walsh ( in the Department of Materials at Imperial College London. The position is open to applicants from the European Union.

Metal-organic frameworks have been widely studied for use in gas storage and catalysis. The development of redox-active thin-film frameworks opens up a new range of applications including energy conversion and storage technologies. We have recently been developing the chemistry and physics underpinning these compounds [1-3], which will be extended to include defect processes [4] and excited states. The project will involve a range of atomistic simulation methods including density functional theory, lattice dynamics, molecular dynamics, and Monte Carlo techniques applied to novel functional materials. 

Candidates should have a degree in chemistry, physics or materials science, and an interest in scientific computing. Knowledge of Python is an advantage. A CV and personal statement should be sent to a.walsh[at] The position will commence in March 2018.

1. Electronic Chemical Potentials of Porous Metal−Organic Frameworks, JACS 136, 2704 (2014)

2. Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal−Organic Frameworks, JACS 137, 1774 (2015)

3. Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal−Organic Framework, JACS 139, 10863 (2017)

4. Instilling Defect Tolerance in New Materials, Nature Materials (2017)

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Ab initio (from electronic structure) calculation of complex processes in materials