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ddc:540
Cytochrome P450
Elektronenkorrelation
Elektronenpaare
Geometrieoptimierung
Ionic-Crystal-QM/MM
LPNO-Methode
NO Reduktase
QM/MM
Quantenchemie
Reaktionsenergien
Theoretische EPR-Spektroskopie
X-Ray emission spectroscopy
band gaps
coupled cluster
coupled pair
electrostatic embedding schemes
lokale Näherung
natürliche Orbitale
offenschalige Moleküle
solid-state NMR
solid-state spectroscopy
theoretical spectroscopy