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Showing 1 to 3 of 3 for “"multipole refinement"”.
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Accurate charge densities of amino acids and peptides by the Maximum Entropy Method
… similar properties as those obtained from the multipole method. However, it is demonstrated that the features of hydrogen bonds are described more convincingly by the MEM than by the multipole method. By comparison of densities at BCPs from the MEM with the corresponding values from multipole …
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Experimental charge density studies of highly polar bonds
… potential (ESP) was computed from the multipole parameters to reveal preferred reactive sites of the structures under investigation. Apart from that, the multipole formalism was applied to problematic crystal structures in order to open this method for twinned samples or those including …
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S=N versus S+-N-
… (IV). The electron density was determined by multipole refinements on high-resolution X-ray data at low temperatures. The refined densities were analysed by means of Bader’s theory of ‘Atoms in Molecules’ to get information about the bonding types (shared/ closed shell), bond strengths, and …