Our research focuses on theoretical and computational studies of different condensed phase and interfacial systems.

Research in the Margulis group is theoretical and computational in nature. Areas of interest include the structure, dynamics and reactivity of room-temperature ionic-liquids and molecules dissolved in them; with some current projects being the development of theoretical tools to better interpret X-ray data in the liquid phase as well as at interfaces, the interpretation of spectroscopic properties of solutes and excess electrons dissolved in these liquids as well as charge transfer and transport. We also are very interested in high-temperature molten salts. Some of our projects involve theoretical work, whereas other projects heavily rely on high performance computing.

Link to my Google Scholar page (automatically mantained by Google so there may be innacuracies)


Fei, Shobha, PCCP paper selected to the 2020 HOT PCCP article list and selected for cover article! Congratulations to Santanu and the whole MSEE team!

Shobha, Matt, Fei, you are on a roll! Congratulations on your breakthrough SEM-Drude model paper being accepted in JPC A! Another  MSEE publication. 

Fei, Shobha, congratulations on the new PCCP paper with the MSEE team! 9/18/2020

Fei, congratulations on another MSEE paper submitted in collaboration with ORNL and the Maginn group at Notre Dame! 7/28/2020

Shobha, Matt, Fei congratulations on your submitted manuscript! 7/9/2020

Shobha, Fei, congratulations on your submitted manuscript! 7/2/2020

Amith, after about a month and a half of being published your article made it to the most read of the year list! See here

Amith, your paper just got to the top of the list of most read articles this month! See here

Fei, Shobha, your equal contributions article just got accepted today! The link is here

Good job Amith! Your paper just got selected as ACS Editor's Choice. The link is here

  • Claudio J. Margulis

    Claudio J. Margulis