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PhD position on ab-initio simulation of light-in ... (No replies)

reinimaurer1
2 weeks ago
reinimaurer1 2 weeks ago

A Ph.D position is available on the topic of ab-initio simulation of light-induced chemistry and catalysis at metal surfaces at the Department of Chemistry of the University of Warwick.

The project will involve the quantum theoretical study of light-induced chemical reactions in industrially-relevant heterogeneous catalysis and gas-surface dynamics. Newly developed efficient ab-initio molecular dynamics simulation methods and high-performance supercomputing infrastructure will be used to study the role of light-matter interaction and molecule-surface energy transport in controlling chemical reactions at metal surfaces. The thereby gained understanding will guide the development of efficient light-assisted alternatives to industrial processes ranging from CO2 capture to Carbon-Carbon coupling reactions. If requested, fundamental computational method development work can be a large part of this project.

This fully-funded studentship is open to EU/UK nationals. Applicants should have an honours/Masters in chemistry, physics, or a related discipline. Prior experience in condensed matter simulation, quantum chemistry or software development (e.g. Python) is desirable, but not essential. The successful candidate will be extensively trained in highly career-relevant molecular modelling and data analytics methods.

Please direct informal enquiries and requests for further information to Dr. Reinhard Maurer ([email protected]). Please include your CV and a brief explanation of your interests in the research area of the studentship.

 



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