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Rustam Z. Khaliullin

Assistant 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]

Research themes:

  • Chemical Physics
  • Materials Chemistry

Research Description:

Our research program is highly interdisciplinary. We utilize advanced methods of quantum mechanics, modern tools of applied mathematics and recent achievements in high-performance computing to solve current fundamental and practical problems at the interface between chemistry, physics, and materials science.

Theory and simulation of energy conversion processes in nanomaterials

One of the major focus of our program is on first-principle computational studies of basic steps of the conversion of solar energy into electricity and chemical fuels in nanomaterials. We simulate electron excitations, charge separation, photo- and thermally induced chemical reactions, and electrochemical processes. The main objective of this research is to reveal microscopic origins of several poorly understood and thus largely unexploited nanoscale effects that have a potential to advance several important clean renewable energy technologies: photovoltaics, photocatalysis, and electrochemistry.

To overcome major obstacles that severely limit first-principle computational studies of these processes on the nanoscale, we develop a new class of electronic structure methods for nanoscale simulations. Our theoretical methods exploit a compact localized representation of electrons to provide two key advantages over existing simulation techniques: (a) an unprecedented computational efficiency of simulations in the ground and excited electronic states, (b) a deep physical insight into fundamental relations between microscopic phenomena and observed properties of nanomaterials.

The long-term goal of our research is not only to provide reliable quantitative characteristics of important elementary energy conversion steps (e.g. rate constants, free energies), which can be directly related to key macroscopic properties of nanomaterials, but also to suggest innovative strategies for engineering superior devices for clean renewable energy applications.

Currently teaching:

CHEM 556 Advanced Quantum Mechanics 3 Credits
    Offered in the:
  • Fall
  • Winter
  • Summer

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


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