Structural feature based computational approach of toxicity prediction of ionic liquids: Cationic and anionic effects on ionic liquids toxicity
The density functional theory (DFT) based a unique model has been developed to predict the toxicity of ionic liquids using structural-feature based quantum chemical reactivity descriptors. Electrophilic indices (�), the energy of highest occupied (EHOMO) and lowest unoccupied molecular orbital, (EL...
| Main Authors: | Salam, M.A., Abdullah, B., Ramli, A., Mujtaba, I.M. |
|---|---|
| Format: | Article |
| Institution: | Universiti Teknologi Petronas |
| Record Id / ISBN-0: | utp-eprints.30567 / |
| Published: |
Elsevier B.V.
2016
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| Online Access: |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84991314199&doi=10.1016%2fj.molliq.2016.09.120&partnerID=40&md5=3cfd01d35ab1d76851bc2bf1d3243c40 http://eprints.utp.edu.my/30567/ |
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