82 citations · 236 across the 6 of their papers we have counts for
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Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First-Principles Approach
Benjamin K. Chang, Jin-Jian Zhou, Nien-En Lee +1
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge tra…
Facile ab initio approach for self-localized polarons from canonical transformations
Nien-En Lee, Hsiao-Yi Chen, Jin-Jian Zhou +1
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of…
Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
Nien-En Lee, Jin-Jian Zhou, Luis A. Agapito +1
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry met…