Titlebook: Electron Density and Chemical Bonding II; Theoretical Charge D Dietmar Stalke Book 2012 Springer-Verlag Berlin Heidelberg 2012

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0081-5993 : The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities..978-3-642-44156-1978-3-642-30808-6Series ISSN 0081-5993 Series E-ISSN 1616-8550

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https://doi.org/10.1007/978-3-030-68940-7 covalently bonded cathepsin B–E64c complex. It clearly comes out that the reaction only takes place since the ED of the ligand is influenced in a way which is not found in the respective crystals. Nevertheless, the review also shows that the above mentioned approximation holds for AMCHA which serve

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Andriy Luntovskyy,Dietbert Gütterresidual density. The RDA cannot give a proof for the correctness of a model, but it can disprove the expected matching with Gaussian residuals between model and data. Applications of the RDA to electron reconstructions from Multipole Models and from an application of the Maximum Entropy Method are

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New Directions in Pseudoatom-Based X-Ray Charge Density Analysis,e chemical transferability of stockholder pseudoatoms is analyzed through small-molecule model studies. A protocol to build a stockholder-atom library and the feasibility of simple data-refinement strategies using the databank radial functions is also discussed.

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Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment, covalently bonded cathepsin B–E64c complex. It clearly comes out that the reaction only takes place since the ED of the ligand is influenced in a way which is not found in the respective crystals. Nevertheless, the review also shows that the above mentioned approximation holds for AMCHA which serve

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The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Exper metal–ligand interactions in the organometallic complexes. Comparison with the insight obtained from other bond topological descriptors is given, emphasizing the special role the SF has of being directly derivable from experimental electron density distributions and to so provide an ideal tool to c