Donald L. Thompson's Theoretical Chemistry Group
Department of Chemistry, Schlundt Hall, University of Missouri - Columbia

Saman Alavi

Post-Doctoral Research Associate
Ph.D., University of British Columbia, 1999
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Structures of the end products and transition state of the proton exchange reaction in gas phase ammonium nitrate. The energy of the structures is given as a function of the N-N distance. The ground state molecule is hydrogen bonded and the ionic form can be considered as a transition state.
Mailing address:
Steacie Institute for Molecular Sciences
National Research Council of Canada
100 Sussex Drive
Ottawa, Ontario K1A 0R6, CANADA
Phone: 613-991-1237
Email: saman.alavi@nrc.ca

RESEARCH INTERESTS

-Dynamics of Reactions on Nanoparticles
-Proton Transfer in Gas Phase Clusters
-Dynamics of Surface Reactions
-Effect of Current on the Performance of Molecular Wires
-Kinetic Theory of Gases


VITAE


PUBLICATIONS

Saman Alavi, and Donald L. Thompson, (2004) "A Molecular Dynamics Study of Structural and Physical Properties of Nitromethane Nanoparticles," J. Chem Phys., 120, 10231.

Gustavo F. Velardez, Saman Alavi, and Donald L. Thompson, (2004) "Molecular Dynamics Studies of Melting and Solid-State Transitions of Ammonium Nitrate," J. Chem Phys., 120, 9151.

Saman Alavi, Gustavo F. Velardez, and Donald L. Thompson, (2004) "Molecular Dynamics Studies of Nanoparticles of Energetic Materials," Materials Research Society Symposium Proceedings, 800, 329.

G. F. Velardez, S. Alavi, & D. L. Thompson (2003). Molecular Dynamics Study of Melting and Liquid Properties of Ammonium Dinitramide. J. Chem. Phys., 119, 6698-6708.

S. Alavi, L. M. Reilly, & D. L. Thompson (2003). Theoretical Predictions of the Decomposition Pathways of 1,3,3-Trinitroazetidine (TNAZ). J. Chem. Phys., 119, 8297-8304.

S. Alavi and D. L. Thompson (2003). Hydrogen Bonding and Proton Transfer in Small Hydroxylammonium Nitrate Clusters. A Theoretical Study. J. Chem. Phys., 119, 4274-4282.

S. Alavi and D. L. Thompson (2003). Decomposition Pathways of Dinitramic Acid and Dinitramide Ion. J. Chem. Phys. 119, 232-240.

S. Alavi and D. L. Thompson (2003). Proton Transfer in Ammonium Dinitramide Clusters. J. Chem. Phys. 118, 2599-2605.

S. Alavi, D. C. Sorescu, & D. L. Thompson (2003). Adsorption of HCL on a Single-Crystal alpha-Al2O3 (0001) Surface. J. Phys. Chem. B, 107, 186-195.

S. Alavi & D. L. Thompson (2002). Proton Transfer in Small Ammonia - Nitric Acid Clusters. Journal of Chem. Phys.117, 2599.

S. Alavi, B. Larade, J. Taylor, H. Guo & T. Seideman (2002). Current-Induced Vibrational Excitation in Single-Molecule Transistors. Chemical Physics 281-293.

S. Alavi & T. Seideman (2001). Reaction Induced By a Scanning Tunneling Microscope. Theory and Application. Journal of Chemical Physics 115, 1882-1890.

S. Alavi, R. Rousseau, G. P. Lopinski, R. A. Wolkow & T. Seideman (2000). Controlling Organic Reactions on Silicon Surfaces with a Scanning Tunneling Microscope: Theoretical and Experimental Studies of Resonance Mediated Desorption. Faraday Discussions, 117, 213-229.

S. Alavi, R. Rousseau, S. N. Patitsas, G. P. Lopinski, R. A. Wolkow & T. Seideman (2000). Inducing Desorption of Organic Molecules with a Scanning Tunneling Microscope. Theory and Experiments. Physical Review Letters, 85, 5372-5375.

S. Alavi, R. Rousseau & T. Seideman (2000). Toward Control of Surface Reactions with a Scanning Tunneling Microscope. Structure and Dynamics of Benzene Desorption from a Silicon Surface. Journal of Chemical Physics, 113, 4412-4423.

B. Najafi, R. Araghi, J. C. Rainwater, S. Alavi & R. F. Snider (2000). Prediction of the Thermal Conductivity of Gases Based on the Rainwater-Friend Theory and a New Corresponding States Function. Physica A, 275, 48-69.

R. F. Snider & S. Alavi (1999). Moderately Dense Gas Transport Coefficients via Time Correlation Functions. I: General Formalism. Journal of Chemical Physics, 111, 6909-6921.

S. Alavi & R. F. Snider (1999).Moderately Dense Gas Transport Coefficients via Time Correlation Functions. II: Shear Viscosity and Thermal Conductivity. Journal of Chemical Physics, 111, 6922-6931.

R. F. Snider & S. Alavi (1999). Bound-Free Gas Transport Coefficients via the Time Correlation Formulation based on an Atomic Picture. Journal of Chemical Physics, 110, 8533-8542.

B. Najafi, Y. Ghayeb, J. C. Rainwater, S. Alavi & R. F. Snider (1998). Improved Initial Density Dependence of the Viscosity and a Corresponding States Function for High Pressures. Physica A, 260, 31-48.

S. Alavi & R. F. Snider (1998). Complete Binary Collision Approximation for the Gas Transport Coefficients Via the Time Correlation Formulation. Journal of Chemical Physics, 108, 3452-3460.

S. Alavi, G. W. Wei & R. F. Snider (1998). Chain Relations of Reduced Diribution Functions and their Associated Correlation Functions. Journal of Chemical Physics, 108, 706-714.

M.Amirnasr, R.Vafazadeh & S.Alavi (1997). Solid State Kinetic Parameters and Mechanism for Deamination-Anation of trans-[Co(III)(acacen)(amine)2]NCS. Scientia Iranica, 4, 46-52.

S. Alavi (1997). Application of the Linear Isotherm Regularity to Selected Fluid Systems. International Journal of Thermophysics, 18, 1035-1049.

G. W. Wei, S. Alavi & R. F. Snider (1997). Equal Reaction Rates for all Recombination Pathways. Journal of Chemical Physics, 106, 1463-1466.

S. Alavi, G. A. Parsafar & B. Najafi (1995). Selected Thermophysical Properties of Dense Fluids Using a General Regularity. International Journal of Thermophysics 16, 1421-1428.

B. Najafi, G. A. Parsafar & S. Alavi (1995). Investigation of Some Regularies for Dense Fluids Using a Simple Equation of State. Journal of Physical Chemiry, 99, 9248-9252.

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