Computational Chemistry Research |
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Computational chemists use computers to solve
chemical problems. Today’s amazing increase in
computer capabilities makes it possible to
accurately explore the structure and energetic
of small molecules, and model the behavior of
thousands of atoms to study how a molecule is
influenced by a surface. This relatively new
field of chemistry can be explored through the
use of readily available software, by the
creation of new software to implement novel
algorithms, or by adapting existing software to
exploit new computer hardware (an interesting
new direction is the use of graphics processors
in place of conventional CPU’s).
Dr. Augspurger and Dr. Falcetta collaborate on
several projects:
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