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PubMed Publications| Keyword search (4,163 papers available) |  |
"Grygoriy A Dolgonos" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82 | Grygoriy A Dolgonos | 17588181 CERMM |
| Title: | Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82 | ||||
| Authors: | Grygoriy A Dolgonos | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/17588181/ | ||||
| DOI: | 10.1007/s00894-007-0216-5 | ||||
| Publication: | Journal of molecular modeling | ||||
| Keywords: | |||||
| PMID: | 17588181 | Category: | Date Added: | 2007-06-26 | |
| Dept Affiliation: |
CERMM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada. |
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Description: |
The C2 fragmentation energies of the most stable isolated-pentagon-rule (IPR) isomers of the C80 and C82 fullerenes were evaluated with second-order Møller-Plesset (MP2) theory, density-functional theory (DFT) and the semiempirical self-consistent charge density-functional tight-binding (SCC-DFTB) method. Zero-point energy, ionization energy and empirical C2 corrections were included in the calculation of fragmentation energies for comparison with experimental C2 fragmentation energies of the... |
