Abstract
This is a response to a comment on the interpretation of the origin of the nonlinear changes of optical properties of van der Waals' metal–organic frameworks (MOFs). The concerns are addressed by clarifying potential pitfalls in density functional theory (DFT) simulations, careful analysis of prior literature, and additionally discussing the previous experimental results to emphasize the applicability of the excitonic concept in molecular crystals, such as MOFs.
Original language | English |
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Article number | 1705261 |
Journal | Advanced Materials |
Volume | 29 |
Issue number | 47 |
DOIs |
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Publication status | Published - 20 Dec 2017 |
Keywords
- accuracy
- density functional theory
- excitons
- metal–organic frameworks
- molecular modeling