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 LEADER 02189oas 22008893a 450 001 9910502703003321 005 20250920213016.0 035 $a(DE-599)ZDB2688544-X 035 $a(OCoLC)741988339 035 $a(CONSER) 2019200395 035 $a(CKB)1000000000315912 035 $a(EXLCZ)991000000000315912 100 $a20110721a20079999 uy a 101 0 $aeng 135 $aurbn||||||abp 135 $aurbn||||||ada 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aJournal of the Botanical Research Institute of Texas 210 $aFort Worth, Tex. $cBotanical Research Institute of Texas$dİ2007- 215 $a1 online resource (volumes) $cillustrations 300 $aRefereed/Peer-reviewed 300 $aTitle from PDF cover (JSTOR, viewed Feb. 14, 2014). 311 08$a1934-5259 517 1 $aJBRIT 531 0 $aJ. botan. res. Tex. 606 $aBotany$vPeriodicals 606 $aBotany$2fast$3(OCoLC)fst00836869 606 $aBotanik$2gnd 606 $aPlantkunde$2gtt 608 $aZeitschrift. 608 $aPeriodicals.$2fast 608 $aPeriodicals.$2lcgft 608 $aZeitschrift.$2swd 615 0$aBotany 615 7$aBotany. 615 7$aBotanik. 615 17$aPlantkunde. 676 $a581.05 712 02$aBotanical Research Institute of Texas 801 0$bOCLCE 801 1$bOCLCE 801 2$bOCLCQ 801 2$bOCLCO 801 2$bOCLCQ 801 2$bOCLCF 801 2$bEYM 801 2$bOCLCS 801 2$bOCLCO 801 2$bOCLCQ 801 2$bUAB 801 2$bOCLCO 801 2$bVT2 801 2$bAUD 801 2$bLND 801 2$bOCLCO 801 2$bRCE 801 2$bOCLCO 801 2$bWT2 801 2$bOCLCO 801 2$bOCLCQ 801 2$bOCLCO 801 2$bAU@ 801 2$bOCLCO 801 2$bDLC 801 2$bWYU 801 2$bOCLCO 801 2$bOCLCQ 801 2$bERD 801 2$bOCLCO 801 2$bOCLCQ 801 2$bOCLCL 906 $aJOURNAL 912 $a9910502703003321 996 $aJournal of the Botanical Research Institute of Texas$92037172 997 $aUNINA