Calculations of charge densities

Marathe, V.R., Trautwein, A. Calculation of charge density, electric field gradient and internal magnetic field at the nuclear site using molecular orbital cluster theory. In Thosar,... 

Maruthe,V.R. Trautwein, A. (1983) Calculation of charge density, electric field gradient and internal magnetic field using molecular orbital cluster theory. In Thosar, B.V. (ed.) Advances in Mossbauer spectroscopy. Elsevier, Amsterdam, 398-449 Matijevic, E. Cimas S. (1987) Formation of uniform colloidal iron(lll) oxides in ethylene... 

Maruthe, V. R., and A. Trautwein (1983). Calculation of charge density, electric... 

Ar-NHC0CH3, Ar-02CR and ArCN have been synthesized in this way22 and the position of substitution can often be predicted from calculation of charge densities in the cation radical. 

Calculations of charge densities erg and cf are the similar for all possible reaction stoichiometries. 

The Vn n band in 1 and 2 is shifted to higher values than in the free bases, pointing to the involvement of the unsubstituted hydrazine N-atom in the coordination process, as occurs when hydrazine acts as an unidentate ligand. In addition, calculation of charge density of L, using HyperChem 4.0, supports the conclusions from the IR data, showing that for such unsymmetrically sub-... 

Based on the X-ray single crystal analyses, the author carried out calculations of charge densities of phosphorus atoms by using DFT calculation (6-31G(d)/ B3LYP). According to the calculation, charge densities of phosphorus atoms were... 

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