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Added profile for Shaun [#847] #850

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Dec 6, 2024
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17 changes: 17 additions & 0 deletions _people/shaun-donnelly.md
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---
alumnum: false
level: 2
published: true

othernames: Shaun
surname: Donnelly
role: Research Software Engineer

---
Shaun joined the RSE team in December 2024. He completed his PhD in Computational Chemistry at Aberystwyth University as part of the [Solar Research Group](https://solarphysics.aber.ac.uk/) in collaboration with the [ExoMol Group](https://www.exomol.com/) at University College London. During his PhD, he developed two data sets, known as linelists, predicting the emission spectra of the diatomic molecules Strontium Hydride (SrH) and Barium Hydride (BaH). These linelists were generated using computational methods based on first principles and further refined with experimental spectroscopic data. During this time he developed experience in electronic structure theory and computational chemistry methods (MCSCF and MRCI).

In July 2023, he joined the [Hill Research Group](https://grant-hill.sites.sheffield.ac.uk/) at the University of Sheffield, where he contributed to the development of the **BasisOpt** package for basis set optimisation and developed a machine learning model for predicting molecule-specific basis sets.

* Email: s.t.donnelly (at) sheffield.ac.uk
* Github: [@stedonnelly](https://github.com/stedonnelly)
* [ORCiD](https://orcid.org/0000-0001-6315-3248)
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