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Crystallography of NLO materials: battle of the charge-density models

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Nonlinear optical (NLO) materials, such as frequency doubling and sum harmonic generation materials, have proved terrifically useful. However, we do not yet understand how they work or how to design better ones. We are using single crystal x-ray diffraction to generate accurate electron density maps of organic NLO materials in order to explain their strange behavior. My work compares the traditional method of generating the electron density to a new method: fitting a full ab initio wavefunction to experimental data.

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