We are the Theory Group at LIU Chemistry

details of animation

Faculty:

Don Rogers, ( drogers@liu.edu ) -- Computational Thermochemistry: G2 and related calculation of ground-state energies and enthalpies of formation of hydrocarbons, aldehydes, ketones and alcohols. Experimental determination of enthalpies of hydrogenation.
Andreas Zavitsas, ( zavitsas@liu.edu ) -- Organic Free Radicals and Physical Organic Chemistry
Nikita Matsunaga, ( nmatsuna@liu.edu ) -- Molecular Electronics, Electronically Nonadiabatic Effects and Anharmonic and Mode Coupled Molecular Vibration
Eric Posmentier (Physics Department), ( eposment@liu.edu ) -- Climate Model and Deterministic, yet Chaotic Classical Approach to Quantized Systems
Frank McLafferty, ( fmclaffe@liu.edu ) -- Theoretical chemical kinetics, path integral techniques, Bohm theory and hidden variables applications to kinetics, ab initio calculations of interaction between classical and quantum systems


Graduate Students:

We want you! Progress of science is in your hand! What are you waiting for? You can make a difference! Come join us.

System Administrator of Science Division Computer Facility
Tony Li, System Administrator of Science Division Computer Facility, ( zli@liu.edu ) -- G2(MP2) Study of Hydrocarbons and Their Hydrogenation Products
  • Thesis Title: "G2(MP2) and G2(MP2,SVP) Calculations of Enthalpies of hydrogenation, Isomerization and Formation of C6 Hydrocarbons and Benzene Isomers", July, 1999

    • Undergraduate Students:

    No picture yet! Camille McLean, (st777@hotmail.com )
  • pH Dependence of Polar Head Group Size in Surfactant
  • Embarrassingly Parallel Scientific Computing Applied to Molecular Vibrations: Meta-computing with PC and Unix Workstation.
    		•
    No picture yet! Katarina Bromgren, ( , currently at University of Oslo )
  • pH Dependence of Polar Head Group Size in Surfactant
    		•

    High School Student:

    No picture yet! Shawn Hosein Singh, (mscn1125@aol.com ) Edward Murrow High School, Brooklyn, NY
  • pH Dependence of Polar Head Group Size in Surfactant

    • Former Group Member:

    No picture, yet! William C. Howard, ( AMWHOWARD.aol.com ) -- M.S. 2001 -- currently employed at General Building Contractors of New York, Inc., Albany, NY.
  • Thesis Title: Harmonic and Anharmonic Molecular Vibrations of Simple Molecules: A Prelude to Molecular Vibrations in Large Biological Molecules
    		•
    Nathan Burlak, ( nburlak@earthlink.net ) -- M.S. 1999 -- currently working for Merril Lynch.
    James Pan, ( jpan@stevens-tech.edu ) -- currently a graduate student at University of Wisconsin, Milwaukee
  • Thesis Title: "Density Functional Calculations of Enthalpies of Formation of Small Cyclic Hydrocarbons"

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    Explanation of the animation: This is a pictorial representation of the square of a 2D Gaussian wave packet colliding with a barrier. The box is 128 x 128 Bohr2 in size and the barrier is 3 Bohr in width and 0.46 Hartree in height. Notice that the much of the wave packet is reflected, but a small portion of the wave packet has tunnelled through to the other side of the barrier. One can also see the development of an interference pattern in the reflected wave packet. More details of the calculation are found this way.

     

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    Pictures from a recent visit by Prof. Mark S. Gordon of Iowa State Univeristy

    last updated 7/15/02