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.
Modeling charge and energy transfer in active environments
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Surface hopping is the leading approach to help understand excited
molecules in active environments. In brief: An active environment changes
the photophysi...
3 days ago
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