Rustam Z. Khaliullin

Rustam Khaliullin

Associate Professor

B.S. (Higher Chemical College RAS, 2002)
Ph.D. (University of California Berkeley, 2007)
Postdoc (ETH Zurich, 2008-2011)
Postdoc (University of Zurich, 2011-2012)
Swiss National Science Foundation Fellowship (University of Mainz and Zurich, 2012-2015)

Contact Information

Office: Pulp & Paper 109C
Phone: (514) 398-2254
Email: rustam.khaliullin [at]
Webpage: Khaliullin Group Website

Research themes:

  • Chemical Physics
  • Materials Chemistry

Research Description:

Our interests lie in three broad areas of theoretical and computational science:

The development of theoretical quantum chemistry methods. Our methods exploit the principle of locality for electrons to provide two key advantages over existing simulation techniques: higher computational efficiency and deeper physical insight. Our methods enable first-principle modeling of dynamical processes in large systems. We also perform fundamental studies of molecular systems and hydrogen bonding.

The implementation of new electronic-structure modeling methods for the advancement of scientific computing. We are regular contributors to popular Q-Chem (molecular quantum chemistry) and CP2K (materials modeling) software packages. By making our computational tools available to researchers around the world, our group promotes the development of new technologies beyond the scope of our own research program.

The application of new and traditional computational methods to fundamental and practical problems at the interface between chemistry, physics, and materials science. We reveal and study microscopic mechanisms of poorly understood chemical and photochemical processes in solid materials, solutions and on surfaces. A notable direction of our group's collaborative research is the investigation of mechanisms of green organic reactions and processes.

Currently teaching:

CHEM 505 Comp Model of Molecules & Mtls 3 Credits
    Offered in the:
  • Fall
  • Winter
  • Summer


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