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Giannis Mpourmpakis named as one of 25 Emerging Investigators

  • By Ke Xu
  • 17 July 2018

Giannis Mpourmpakis named as one of 25 researchers around the world as Emerging Investigators in a special issue of the American Chemical Society (ACS) Journal of Chemical & Engineering Data.

Mpourmpakis leads the Computer-Aided Nano and Energy Lab (CANELA) where his group researches the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas ranging from energy generation and storage to materials design and catalysis.

Mpourmpakis contributed his paper “Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations” to the ACS special issue. 

Noa Marom selected to lead an Aurora exascale system project

  • By Ke Xu
  • 10 July 2018

Noa Marom has been selected as the leader of a data science project that's part of the Argonne Leadership Computing Facility’s (ALCF) Aurora Early Science Program (ESP). 

The program’s goal is to prepare key applications, libraries, and infrastructure for the architecture and scale of exascale computing. 

Marom’s project will combine quantum-mechanical simulations with machine learning and data science, to advance physical understanding of singlet fission and discover materials to create more efficient organic solar cells.

Research from John Keith's lab featured on the back cover of Chemical Science

  • By Ke Xu
  • 10 July 2018

An artistic depiction of research from John Keith's lab was featured on the back cover of Royal Society of Chemistry journal Chemical Science. Yasemin Basdogan, a PhD student in Keith’s lab, designed the back cover image, which shows several molecules reacting in a cross-shaped container slowly filling with a liquid.

Their study titled “A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms” analyzed a very complex chemical system called the Morita-Baylis Hillman reaction. Basdogan and Keith brought improvements to the modeling that allows better understanding of these types of chemical reactions that will impact areas of chemical engineering and chemistry. 

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