LEADER 01818nam  2200397z- 450 
001 9910346919203321
005 20210211
010   $a1000013975
035   $a(CKB)4920000000101330
035   $a(oapen)https://directory.doabooks.org/handle/20.500.12854/55212
035   $a(oapen)doab55212
035   $a(EXLCZ)994920000000101330
100   $a20202102d2010      |y         0
101 0 $aeng
135   $aurmn|---annan
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 00$aOn the diverse bonding situations in nanostructures : an ab initio computational study
210   $cKIT Scientific Publishing$d2010
215   $a1 online resource (VIII, 131 p. p.)
311 08$a3-86644-450-8 
330   $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.
517   $aOn the diverse bonding situations in nanostructures 
606   $aChemistry$2bicssc
610   $acomputational chemistry
610   $ananostructures
610   $aopen-cage fullerenes
610   $asingle-walled carbon nanotubes
610   $asubvalent aluminium and magnesium compounds
615  7$aChemistry
700   $aPankewitz$b Tobias$4auth$01325326
906   $aBOOK
912   $a9910346919203321
996   $aOn the diverse bonding situations in nanostructures : an ab initio computational study$93036748
997   $aUNINA