Saman Alavi Ph.D.

Alavi, Saman
Position Department / Business Unit
Research Officer Theory and Computation Group
Institution Disciplines
National Research Council Canada Chemistry
City State / Provence
Ottawa Ontario
Country Website
Canada link
(613) 947-2838
Research Interests

  • Simulations of hydrogen gas storage in clathrate materials.
  • Simulations of diffusion and retention mechanisms of small gas-phase molecules in calixarenes.
  • Simulations of structure, solubility, and dynamics in room temperature ionic liquids and their applications to green chemistry.
  • Simulations of deliquescence of sodium chloride nanoparticles in the presence of atmospheric moisture.
  • Molecular dynamics studies of interactions of transfer RNA (tRNA) and amino acids with aminoacyl-tRNA synthetases and its role in the protein synthesis.
  • Ab initio and molecular dynamics studies of proton and ion transfer in membrane proteins.


Ph.D. in Theoretical Chemistry, Department of Chemistry, University of British Columbia, Vancouver, BC Canada, 1999; M.Sc. in Physical Chemistry, Department of Chemistry, Isfahan University of Technology, Isfahan, Iran, 1992

Career Highlights

Professional Experience

1. Assistant Research Officer, Steacie Institute for Molecular Sciences, National Research Council of Canada. (November 2004-to present)

2. Visiting Assistant Professor, Department of Chemistry, University of Missouri-Columbia (from July-November 2004).

3. Research Associate, Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma (July 2001 – July 2004); with Professor Donald L. Thompson.
  • Molecular dynamics simulations of melting of ionic and covalent materials.
  • Electronic structure calculations for proton transfer and decomposition pathways for polyatomic molecules.
  • Dynamics of proton transfer and decomposition reactions.
  • Molecular dynamics simulations of physical and chemical processes on the surfaces of nanoparticles.
  • Developing force fields for molecular dynamics simulations of ionic and high energy material

4. Post-doctoral fellow, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa (July 1999 - July 2001); with Professor Tamar Seideman.

  • Quantum mechanical calculations on the mechanism and rate of STM induced desorption of molecules on surfaces. In particular the STM induced desorption of benzene from the Si(100) surface.
  • Quantum dynamics of current induced changes in molecular wires. In particular vibrational excitation of C60 confined between two gold electrodes.
  • Theoretical study of vibrational energy conversion in electronically excited conjugated molecules, e.g. decatetrene.
5. Ph.D. student, Department of Chemistry, University of British Columbia (Sept.1994 - June 1999); dissertation advisor Professor Robert F. Snider.
  • Non-equilibrium statistical mechanics.
  • Studies on transport properties of moderately dense gases, in particular, my dissertation topic was: "A unified time-correlation function formalism for calculation of first order density corrections to thermal transport coefficients".
  • Formal relations between the rates of different pathways of recombination reactions.
6. Physical chemistry instructor, Department of Chemistry, Isfahan University of Technology (Feb. 1992 - Aug. 1994).
  • The thermodynamics and equations of state of liquids and dense fluids.
  • Characterizations of the linear isotherm regularity of dense gases and liquids developed by Parsafar and Mason.
  • Teaching undergraduate chemistry courses and labs (General and Physical Chemistry theory and lab, co-supervision of Physical Chemistry lab, Quantum Chemistry).

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