Dyes in Liquid Crystals : Experimental and Computational Studies of a Guest-Host System Based on a Combined DFT and MD Approach
- Submitting institution
-
University of Northumbria at Newcastle
- Unit of assessment
- 12 - Engineering
- Output identifier
- 25836919
- Type
- D - Journal article
- DOI
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10.1002/chem.201406372
- Title of journal
- Chemistry - A European Journal
- Article number
- -
- First page
- 10123
- Volume
- 21
- Issue
- 28
- ISSN
- 0947-6539
- Open access status
- Out of scope for open access requirements
- Month of publication
- June
- Year of publication
- 2015
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
4
- Research group(s)
-
-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This paper is the first reported combination of classical and quantum methods in the modelling of optical anisotropy in dye - liquid crystal systems, representing a significant improvement on the limited methods used to predict these properties previously. The work presented provided the basis for a successful 3-year EPSRC grant (EP/M020584/1) to develop new functional soft materials.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -
