Throughout the years, I’ve given many posters and had many engaging conversations at chemistry conferences. Today marks another landmark for me as I gave my first conference talk as a part of the Open Molecular Science Cloud workshop at the 12th European Conference on Computational and Theoretical Chemistry (EUCO-CTC 2019)!

My journey to EUCO-CTC 2019 actually began when I attended the ACS Spring 2019 conference in Orlando, FL and was drawn to the Sustainable Software session being hosted by the Molecular Sciences Software Institute (MolSSI). I am sympathetic with MolSSI’s attempts to cultivate proper software development practices in the computational chemistry community and saw an opportunity to potentially connect my work with some of their efforts (i.e. my TeraChem Cloud with the QCEngine component of the QCArchive project).

With MolSSI more prominently on my radar, I was pleasantly surprised to see an announcement for a travel grant to attend an Open Molecular Science Cloud (OMSC) workshop at EUCO-CTC 2019. I applied in June and was awarded the travel grant in July, and so come September, I was off to Perugia to give a talk on TeraChem Cloud!

Badge and certification of presentation to my first conference talk!
Conference hall was pretty large, with a projector and screen to match. (Photo credit: Grier Jones)
Always more things to improve on: looking at the audience during the start of the talk! (Photo credit: Grier Jones)

After the MolSSI contribution section, we learned how the University of Perugia was using OpenStack to test HPC on cloud resources and their efforts in creating a distributed repository of lessons for chemistry education. The second half of the week was spent back in Rome, discussing potential paths forward for computational molecular sciences with cloud computing.

Second part of OMSC workshop in the Biblioteca Accademia Nazionale delle Scienza in Rome.

I think the most valuable experience for me was getting to connect with my fellow young academics through MolSSI during this trip. It was awesome to hear about their efforts in using high-throughput calculations for automatic force field parameterization (@JessMaat), using machine learning to build correlation energy corrections (@vwcruzeiro), or recycling electronic structure intermediates to speed up expensive calculations (@JonesGrier). It was also a great opportunity to learn more about QCArchive from the project lead himself (@dga_smith).

Post-workshop discussions in Perugia with a beautiful view. (Photo credit: Sara Tortorella)
The full MolSSI crew in St. Peter’s Square during post-conference exploration.

I am extremely grateful to Professor Antonio Laganá of the University of Perugia for organizing the OMSC workshop at EUCO-CTC 2019 and to MolSSI for making it possible for me to attend. Interacting with all these amazing people working on the future of computational chemistry has been a fantastic experience, and I look forward to seeing what comes out of the friendships and ideas built this week!

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