ArticleNature protocols2015
Quantitative prediction of charge mobilities of π-stacked systems by first-principles simulation.
Article in Nature protocols, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Density functional modeling of cyano-tuned donor-acceptor molecules for organic photovoltaics.Journal of molecular modeling · 2025Article
- Effects of Metal Ions and Substituents on HOMO-LUMO Gap Evident from UV-Visible and Fluorescence Spectra of Anthracene Derivatives.Journal of fluorescence · 2024Review
- Molecular "backbone surgery" of electron-deficient heteroarenes based on dithienopyrrolobenzothiadiazole: conformation-dependent crystal structures and charge transport properties.Chemical science · 2024Article
- A study of silicon and germanium-based molecules in terms of solar cell devices performance.Turkish journal of chemistry · 2022Article
- Exploration of conjugated π-bridge units inRSC advances · 2021Article
- Influence of non-covalent interactions in dictating the polarity and mobility of charge carriers in a series of crystalline NDIs: a computational case study.RSC advances · 2021Article
- Mutually exclusive hole and electron transfer coupling in cross stacked acenes.Chemical science · 2021Article
- A molecular design for a turn-off NIR fluoride chemosensor.Journal of molecular modeling · 2021Article
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- Organic Salts as p-Type Dopants for Efficient LiTFSI-Free Perovskite Solar Cells.ACS applied materials & interfaces · 2020Article
- Theoretical insights into excited-state hydrogen bonding effects and intramolecular proton transfer (ESIPT) mechanism for BTS system.Scientific reports · 2020Article
- A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives.Journal of molecular modeling · 2019Article
- Optimizing electron-rich arylamine derivatives in thiophene-fused derivatives as π bridge-based hole transporting materials for perovskite solar cells.RSC advances · 2019Article
- Improving the theoretical description of charge transport in organic crystals.Journal of molecular modeling · 2019Article
- Article
- Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design.Scientific reports · 2017Article
- A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors.Scientific reports · 2017Article
- Effect of the phenoxy groups on PDIB and its derivatives.Scientific reports · 2016Article
- Influence of molecular designs on polaronic and vibrational transitions in a conjugated push-pull copolymer.Scientific reports · 2016Article
- Photoinduced hydrogen-bonding dynamics.Journal of molecular modeling · 2016Review
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This protocol is intended to provide chemists and physicists with a tool for predicting the charge carrier mobilities of π-stacked systems such as organic semiconductors and the DNA double helix. An experimentally determined crystal structure is required as a starting point. The simulation involves the following operations: (i) searching the crystal structure; (ii) selecting molecular monomers and dimers from the crystal structure; (iii) using density function theory (DFT) calculations to determine electronic coupling for dimers; (iv) using DFT calculations to determine self-reorganization energy of monomers; and (v) using a numerical calculation to determine the charge carrier mobility. For a single crystal structure consisting of medium-sized molecules, this protocol can be completed in ∼4 h. We have selected two case studies (a rubrene crystal and a DNA segment) as examples of how this procedure can be used.
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