Wednesday, November 14, 2012

Test Molecules and 3-D Electron Orbitals (Image 1)

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11/14/2012 11:11 AM EST

Graphical representation of caffeine test molecule and its highest-occupied 3-D electron orbital

A graphical representation of a caffeine test molecule and its highest-occupied 3-D electron orbital. The molecular structure was calculated by a direct self-consistent-field algorithm rewritten to run on a computer's graphical processing unit (GPU). Positive and negative regions of the electron ...

This is an NSF Multimedia Gallery item.


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