~snarfevs

I have just commenced my honours year at ANU, under Prof. Rob Stranger. I will be using quantum mechanical computational methods to simulate the behaviour of para-tert-butylcalix[4]arene niobium(IV), a funky bowl shaped molecule that has an extraordinary ability to grab either end of a nitrogen molecule and make its formidable triple bond¹ significantly weaker². This makes it more amenable to useful reactions³.

I will hopefully get access to the ANU supercomputing facility, a massively parallel system with almost 2000 CPUs and 5.6 terabytes of ram! Of course, you have to wait in queue, you get a limited time for your jobs to complete in, and you have to use a sensible number of processors. i.e. you have to be courteous.

I'm slightly frazzled from a month of working with the Stranger group (well the 4 members thereof who are in town) at a fairly breakneck pace, keeping 12 cores nice and toasty at once with lots of concurrent simulations. Germán copes graciously with my several-times-daily 'does this look reasonable to you?' interruptions/intermissions, which I'm reducing in frequency.

[1] One of the strongest chemical bonds known!

[2] Floriani, C. et al, Stepwise Reduction of Dinitrogen to Nitride Assisted by Niobium Bonded to Oxygen Donor Atoms: The Potential of Reduced Forms of Niobium Calix[4]arene, J. Am. Chem. Soc. 1998, 120, 437-438

[3] Discussed here: [link]