Computational Development of Trimetallic Cyclotrimers for Gas-Filtration Applications through Non-Covalent Interactions
Photophysical properties of an array of various polyaromatic hydrocarbons were benchmarked with B3LYP, M06 and B97D methods coupled with Pople and CEP-31G(d) basis sets. Results from the benchmark show the importance of diffuse basis sets when modeling the electronic properties of highly conjugated...
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| Format: | Others |
| Language: | English |
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University of North Texas
2019
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| Online Access: | https://digital.library.unt.edu/ark:/67531/metadc1609127/ |