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The connections between the quantum chemical concept of local electron densities and the traditional concept of functional groups of organic chemistry are explored. The Density Domain criterion of functional groups and the Additive Fuzzy Density Fragmentation (AFDF) method are the tools for the construction of representative quantum chemical models for both local electron densities and functional...
Computational techniques have become important tools in the preliminary stages of the design of new molecules. The mutual arrangements of interacting molecular parts and the required accessibility of important reactive groups on the peripheral regions of possible new molecules can be tested by computational means before the expensive and often complex synthetic methods are used to the actual construction...
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