Mesoscale Ordering and Charge-Transport of Crystalline Spiro-OMeTAD Organic Semiconductors

Ilhan Yavuz and K. N. Houk

J. Phys. Chem. C,
2017, 121, (2), pp993-999; DOI: 10.1021/acs.jpcc.6b08624


This report from the Houk group describes the development of computational methods to predict the morphologies of amorphous and crystalline materials. The tools and mechanisms described in this work are foundational to the MD software and analysis tools that have been employed by the Houk group in the collaborative studies with the Sherman and Montgomery groups for the modeling of enzymes, and in the modeling of the ligand conformations of small molecule catalysts.

The methodology described here has been applied to various collaborations in the Center, and the Center contributed to the development of these tools that have found applications well beyond the field of C–H Functionalization.

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