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        COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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   Challenges of quantum chemical methodologies for the study of the 
    physical and chemical properties of materials at the nano-scale.

                           Carlos Gonzalez
    Director, NIST Center for Theoretical and Computational Nanosciences
            National Institute of Standards and Technology
                        Gaithersburg MD. 20899


The use of modern computational chemistry methodologies in the prediction of
molecular properties has become increasingly popular mainly due to significant
improvements in the algorithms, the accuracy of the methods, and the advent of
powerful computer resources.  This is particularly true in the area of
thermochemistry, where researchers in industry and academia perform quantum
chemistry calculations on a routine basis.  Due to this impressive success,
there has been an increased interest in the application of state-of-the art
quantum chemistry methodologies in the study of physical and chemical
phenomena at the nano-scale.  This approach could potentially help in the
generation of robust and cost effective procedures aimed at the rational
design of nanomaterials with novel properties.  However, despite the
aforementioned progress, the reliability of most of the quantum chemistry
methodologies in the study of nanomaterials has not been established on solid
ground due to the lack of a systematic validation of these methods.  In order
to achieve this goal, an exhaustive and systematic validation of these
methodologies involving robust strategies to compare theory and experiment is
necessary.  In this talk, an overview of the status of quantum chemistry (QC)
in the study of nanomaterials will be provided.  In addition, several examples
will be discussed in order to illustrate some of the challenges the
computational chemist has to face when applying QC methodologies in
nanotechnology.  In some cases, possible solutions currently implemented in
our Lab will al also be discussed
                         
                           March 27, 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.cmasc.gmu.edu/seminar/schedule.html
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