Benjamin G. Janesko: The “delocalization” of electrons in a chemical bond is a fundamental concept taught in freshman chemistry. However, delocalization is a nonintuitive and purely quantum-mechanical phenomenon. The macroscopic objects that make up everyday life do not appreciably delocalize. Dr. Janesko’s group has developed new computational tools to visualize and quantify the extent to which an electron at point r in a calculated molecular wavefunction delocalizes over distance u. These new tools help quantify the delocalization of free electrons in solvent, the role of electron-electron interactions in chemical bond dissociation, and the localization of defect states in solids.
Benjamin G. Janesko
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