Original paper
Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers
Abstract
We developed a rapid method to calculate the average electronic structure properties of large ensembles of conjugated polymer chains sampling their conformational space. This is achieved by using the localized molecular orbital (MO) method to rapidly compute the MOs and their energies for isolated polymer chains and through using a calibration scheme to further correct the obtained energies by comparison with a few accurate calculations. The...
Paper Details
Title
Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers
Published Date
Jun 7, 2021
Volume
125
Issue
23
Pages
6338 - 6348
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History