Prediction of the Chemistry of Nanomaterial Interfaces using Extreme Computational Chemistry

A fully-funded PhD position in computational chemistry (ab initio calculations) in the team of Prof. Tiffany Walsh is available at Deakin University based at the Institute for Frontier Materials, Geelong, Australia, starting as soon as possible.

In this project, EXtreme-scale Electronic Structure Systems (EXESS) will be used to perform extreme-scale ab initio quantum chemical calculations for many different bio-relevant molecules at the nanomaterial interface, specifically including molecular systems with up to thousands of atoms as a template. More specifically, we will focus on the interfacial chemistry of boron nitride (BN), which is an ideal example of a solid material that has a multitude of current and possible new uses in industrial processes. 

The extreme-scale ab initio calculations will be used to obtain, for the first time, a definitive benchmark of interfacial adsorption energies and geometries for a suite of small molecules adsorbed on boron nitride surface that are relevant to addressing grand-challenge scientific questions in a wide range of industrially-relevant areas, including energy generation, nanomedicine, and water purification.

This project will collaborate closely with a large, world-class team of electronic structure theory developers in applying new EXESS to studying these nanomaterial interfaces.

Applicants are encouraged to contact Prof Walsh as soon as possible at [Email Address Removed]. Due to the high volume of applications, applicants who do not meet the candidate specifications below cannot be guaranteed a reply.

Candidate specifications:

Essential

1. Demonstrated experience of computational chemistry, specifically electronic structure theory (e.g. use of density functional theory or post-Hartree Fock theories)
2. Outstanding communication skills in English, both spoken and written - minimum IELTS overall score of 6.5, no score below 6
3. First class or upper-second class undergraduate degree in a chemistry, physics or materials science

Desirable

1. Demonstrated experience in coding in Python or Fortran
2. Publication track record in international journals

Duration: Typically 3.5 years (full-time)

Important Date: Application deadline is end of March but appointment will be made as soon as possible