| 000 | 01740naaaa2200301uu 4500 | ||
|---|---|---|---|
| 001 | https://directory.doabooks.org/handle/20.500.12854/55212 | ||
| 005 | 20220220074302.0 | ||
| 020 | _aKSP/1000013975 | ||
| 020 | _a9783866444508 | ||
| 024 | 7 |
_a10.5445/KSP/1000013975 _cdoi |
|
| 041 | 0 | _aEnglish | |
| 042 | _adc | ||
| 100 | 1 |
_aPankewitz, Tobias _4auth |
|
| 245 | 1 | 0 | _aOn the diverse bonding situations in nanostructures : an ab initio computational study |
| 260 |
_bKIT Scientific Publishing _c2010 |
||
| 300 | _a1 electronic resource (VIII, 131 p. p.) | ||
| 506 | 0 |
_aOpen Access _2star _fUnrestricted online access |
|
| 520 | _aThis computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy. | ||
| 540 |
_aCreative Commons _fhttps://creativecommons.org/licenses/by-nc-nd/4.0/ _2cc _4https://creativecommons.org/licenses/by-nc-nd/4.0/ |
||
| 546 | _aEnglish | ||
| 653 | _aopen-cage fullerenes | ||
| 653 | _asingle-walled carbon nanotubes | ||
| 653 | _asubvalent aluminium and magnesium compounds | ||
| 653 | _acomputational chemistry | ||
| 653 | _ananostructures | ||
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://www.ksp.kit.edu/9783866444508 _70 _zDOAB: download the publication |
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://directory.doabooks.org/handle/20.500.12854/55212 _70 _zDOAB: description of the publication |
| 999 |
_c73982 _d73982 |
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