The days when chemists
had to synthesize a molecule before they could plumb its nature
are long gone thanks to computational chemistry, which makes it
possible to predict the properties of molecules. But computational
chemistry software is challenging for students and researchers to
use, says physical chemist William Polik of Hope College in
Holland, Michigan.
So he and student Jordan Schmidt have written WebMO, a simple,
Web browser-based interface for using popular chem software
packages such as MOPAC and Gaussian. You draw the molecule's
structure, and the output--including the molecule's transition
states and infrared and nuclear magnetic resonance
spectra--appears in an easy-to-understand format. "I see this as
lowering the barriers to using computational chemistry," says
Polik. Download the free program here; a more sophisticated
version costs $995 for academics.
http://www.webmo.net/
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