| dc.contributor.author | Ngongang, Marvellous | |
| dc.contributor.author | Erickson, Meade E. | |
| dc.contributor.author | Rasulev, Bakhtiyor | |
| dc.description.abstract | In silico methods is a cost- and time-effective way to synthesize materials. Refractive index (n) is an important
characteristic of an optical material. This work contains a quantitative structure–property relationship (QSPR)
model that was developed to predict the (n) of 262 polymers collected from various sources. Several models were
created, where a four-variable model showed the best predictive performance. The best model’s predictability was
validated using the leave-one-out technique, external set, and y-scrambling methods. For (n), ionization potential,
polarizability, 2D and 3D geometrical descriptors were the most influential. The model can be used to predict (n)
for untested polymers. | en_US |
| dc.publisher | North Dakota State University | en_US |
| dc.title | A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors | en_US |
| dc.type | Article | en_US |
| dc.type | Other | en_US |
| dc.date.accessioned | 2021-09-02T22:14:28Z | |
| dc.date.available | 2021-09-02T22:14:28Z | |
| dc.date.issued | 2020 | |
| dc.identifier.uri | https://hdl.handle.net/10365/32072 | |
| dc.contributor.advisor | Rasulev, Bakhtiyor | |
| dc.identifier.citation | Erickson, Meade E., Marvellous Ngongang, and Bakhtiyor Rasulev. 2020. "A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors" Molecules 25, no. 17: 3772. https://doi.org/10.3390/molecules25173772 | en_US |
| dc.language.iso | en_US | en_US |
| dc.type.event | North Dakota State University Libraries Undergraduate Research Award (2021) | en_US |
| ndsu.doi | https://doi.org/10.3390/molecules25173772 | |
