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PhD in Computational Chemistry: Understanding an ... (No replies)

1 month ago
jmskelton 1 month ago

A fully-funded 3.5-year PhD position in Computational Chemistry is available at the University of Manchester, UK, working with the groups of Prof. Paul Popelier and Dr Jonathan Skelton.

This project aims to develop a protocol for combining insight from periodic electronic-structure calculations and quantum-chemical topology (QCT) methods, such as the modern Interacting Quantum Atoms (IQA) approach, to explore the chemical origins of polymorphism in molecular solids. If successful, we will  seek to further develop the technique to use machine learning models, trained on information from QCT calculations, to automatically derive high-quality, bespoke force fields with DFT-level accuracy.

Further details and links to the application form are available here ( Informal enquires are welcome and should be addressed to Paul Popelier ([email protected]) or Jonathan Skelton ([email protected]).

We anticipate that candidates would start in September 2020. Unfortunately, due to funding restrictions, this studentship is open to UK and EU applicants only.

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