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1
Dichtefunktionaluntersuchungen zur Reaktivitat von non-IPR-Fullerenen
KIT Scientific Publishing
Angela Bihlmeier
c60
mol
c58
isomere
isomer
strukturen
abbildung
c50
hydrierung
struktur
c2v
phys
energien
ipr
anzahl
dft
energetisch
kohlenstoffatome
verwendet
tzvp
schlegel
addition
bindungsenergien
ccsd
reaktionsweg
rechnungen
berechnung
wasserstoffatome
mp2
additionsmuster
bp86
d5h
vergleich
def2
methoden
relativen
c10
fullerenen
diagramm
ergebnisse
bindungsenergie
dftb
fullerene
wobei
daher
erhalten
entsprechenden
c3v
fünfringe
reaktionsenergien
Year:
2010
Language:
german
File:
PDF, 5.44 MB
Your tags:
0
/
0
german, 2010
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