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GenAI x Hydrogen Bonds
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aronwalsh committed Jul 4, 2024
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Expand Up @@ -15,7 +15,7 @@ We are an academic group at [Imperial College London](http://www.imperial.ac.uk)

# Open Positions

* Get in touch if you would like to host a [Marie Curie Fellowship](https://marie-sklodowska-curie-actions.ec.europa.eu/news/msca-opens-eu417-million-call-for-postdoctoral-fellowships) with us.
* No openings at the moment. PhD candidates will be considered from October 2024 (for admission in October 2025).

# Research Themes

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## Materials
* Metal halide perovskites (e.g. CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>, Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub>)
* Multi-component chalcogenides (e.g. Cu<sub>2</sub>ZnSnS<sub>4</sub>, AgBiS<sub>2</sub>)
* Multi-component chalcogenide semiconductors (e.g. Cu<sub>2</sub>ZnSnS<sub>4</sub>, AgBiS<sub>2</sub>)
* Electroactive metal-organic frameworks (e.g. Fe<sub>2</sub>(DSBDC), Cu<sub>3</sub>(HHTP)<sub>2</sub>)

# Community Projects
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</p>

# Preprints
* "Picosecond lifetimes of hydrogen bonds in the halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub>" [arXiv (2024)](https://arxiv.org/abs/2407.03244)
* "Dynamic nanodomains dictate macroscopic properties in lead halide perovskites" [arXiv (2024)](https://arxiv.org/abs/2404.14598)
* "Ligand field states control photocatalytic efficiency of transition metal oxides" [ChemRxiv (2024)](https://chemrxiv.org/engage/chemrxiv/article-details/6629b12991aefa6ce15ad933)
* "Revealing ion adsorption and charging mechanisms in layered metal-organic framework supercapacitors with solid-state nuclear magnetic resonance" [ChemRxiv (2024)](https://chemrxiv.org/engage/chemrxiv/article-details/6621005f91aefa6ce1d076b1)
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* "What information is necessary and sufficient to predict materials properties using machine learning?" [arXiv (2022)](https://arxiv.org/abs/2206.04968)

# 2024
0. "Has generative artificial intelligence solved inverse materials design?" [Matter (2024)](https://doi.org/10.1016/j.matt.2024.05.017)
0. "Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms" [Digital Discovery (2024)](https://doi.org/10.1039/D4DD00054D)
0. "Machine-learning structural reconstructions for accelerated point defect calculations" [npj Computational Materials (2024)](https://www.nature.com/articles/s41524-024-01303-9)
0. "Upper efficiency limit of Sb<sub>2</sub>Se<sub>3</sub> solar cells" [Joule (2024)](https://doi.org/10.1016/j.joule.2024.05.004)
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