Just a few more images from my little pymol wrapper qc_pymol. These images show the electrostatic potential (ESP) of the ground state of uracil mapped onto the density using different isovalues. We start out close to the nuclei where the ESP is highly positive (purple). When we move away it becomes less positive (blue). And finally, we have a negative (orange) ESP at the oxygens and positive (blue) around the remaining molecule.
Cyclobutanone Prediction Challenge
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How well can nonadiabatic dynamics forecast an experiment? In brief: The
philosopher of science Imre Lakatos proposed that we should judge a
research progr...
3 days ago
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