Results from ML-based exploration of optical rotation prediction, with the identification of influential dihedral angles highlighted in the molecular structure on the right.

Applying machine learning to uncover molecular property insights

"I appreciate their methodical approach and the computational tools they were able to introduce to the project, which were essential in enabling the research."
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Illustration of a hydrogen molecule. Image by Gerd Altmann from Pixabay

HPC lowers the barrier when producing hydrogen

“It needs HPC. Some of these dimer calculations wouldn't converge for two or three weeks.”
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An illustration of atoms latticed together. Image by MasterTux from Pixabay.

Superatom modelling unlocks the next generation of materials

"NeSI allowed us to predict these structures without experimental data. This saved money and hundreds of hours of synthesis time."
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Multi-coloured abstract image.

A quantum casino helps define atoms in the big chill

"Access to NeSI was crucial for our work. It allowed us to perform highly accurate quantum Monte Carlo simulations in a reasonable amount of time. The results were crucial for demonstrating the efficacy of our new approach to simulating Fermi gasses."
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NeSI Case Study Anna Garden University of Otago

Understanding the structure of gold and platinum nanoclusters

"These calculations create a large number of files; NeSI was able to store these files and help us navigate them."
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Jonathan Barnsley ChemPhotoChem Cover

Tinkering with Solar Cells To Improve New Material Designs

"People who have a deep understanding of NeSI’s systems and computational modelling are an incredible resource and we are glad to have access to the resources that NeSI provides.”
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Next level HPC: NeSI user wins access to one of the world’s top supercomputers

“I know I can write to NeSI whenever I need to. They’re incredibly intelligent, incredibly supportive, and the turnaround time on solutions is just wonderful."
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Kiwi chemists develop new analysis tool

“Without a doubt, we would not have been able to undertake the development work for this project as quickly or efficiently without the support from NeSI.”
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Golden mystery solved

A long-standing discrepancy between experiments and theory concerning the electronic properties of gold has now been resolved.
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Modelling heterogeneous catalysis

"The successful utilisation of NeSI infrastructure for her research made Dr Anna Garden a local expert fully capable of helping out experimental chemists at the University of Otago."
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