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A Computational Chemistry placement at King’s College London, By Maya M

By in2scienceuk Uncategorized

Maya undertook a placement in Computational Chemistry at King’s College London,  supervised by Dr Edina Rosta.  

On Monday the 14th of July,  I arrived at King’s College London to take part in my Computational Chemistry placement. It was a daunting task. As my supervisor showed me my task for the week, I looked on in confusion. My task was to use computer software to display and optimise a chemical reaction. The hardest part was that the software could only be operated through a command-line interface, which was something I had never used before. I was in for an interesting and eye-opening week!

I spent the second day of my placement trying to learn how to use Linux and how to understand coding, as this was a crucial step for me to be able to use the software programs. My supervisor taught me the basic commands I would need to operate the software. However, to ensure that I had complete understanding of the software I watched a YouTube video which highlighted and explained how to draw and optimize chemical molecules. The software I used was called Molden and it is used by people in the Computational Chemistry field to draw software and to run virtual reactions so they can have a visual idea of what would happen if a reaction was to take place (see photo).

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By Maya M