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PubMed Publications| Keyword search (4,163 papers available) |  |
"Grygoriy Dolgonos" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study | Grygoriy Dolgonos | 16869690 CHEMBIOCHEM |
| Title: | Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study | ||||
| Authors: | Grygoriy Dolgonos | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/16869690/ | ||||
| DOI: | 10.1021/jp0574201 | ||||
| Publication: | The journal of physical chemistry. A | ||||
| Keywords: | |||||
| PMID: | 16869690 | Category: | Date Added: | 2006-07-28 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 Centre for Research in Molecular Modeling, Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, Canada, H3G 1M8. |
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Description: |
The potential stabilization of normally unstable C20, the smallest fullerene, via its encapsulation inside a tetraureacalix[4]arene dimer has been analyzed using molecular mechanics calculations with different force fields, the self-consistent-charge density-functional tight-binding with dispersion correction (SCC-DFTB-D) model, and standard density-functional-theory (DFT) calculations. The interaction energies obtained for the C20 complex have been compared with analogous values calculated for... |
