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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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       From Quantitative Metrology to Qualitative Reactivity 
                        Using Quantum Chemistry

                            Karl Irikura
                Physical and Chemical Properties Division, 
  National Institute of Standards and Technology, Gaithersburg, MD

Quantum mechanics was inspired by atomic spectroscopy, and the early
successes of quantum chemistry were for quantitative calculations on very
small systems.  However, like the rest of computational science, computational
chemistry is continually reaching toward more complex behaviors of larger
systems.  I'll illustrate some of this range, with examples including
molecular energetics, the concept and practice of "virtual measurements",
organic reactivity, and proteomics. 

                         November 7, 4:30 pm
               Room 206, Science & Tech. I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.scs.gmu.edu/lcdm/seminar/schedule.html
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