Article ID Journal Published Year Pages File Type
5381275 Chemical Physics Letters 2013 5 Pages PDF
Abstract

- Conformations and electronic properties of the OXD-7 molecule were calculated.
- Multiscale atomistic simulation was used to model an amorphous OXD-7 layer.
- A scheme was proposed for simulating its microstructure and electronic properties.
- The absorption band shape and HOMO/LUMO energy distributions were calculated.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Atomistic multiscale simulation of the structure and properties of an amorphous OXD-7 layer
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