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Conclusions In this part we have provided an introduction to some simple models useful for investigation of weak-intermolecular complexation. Out of these, an electrostatics-based model EPIC, which is quite reliable for reproducingab initio quality results is discussed in detail. The application of the methodology for understating the hydration of a few small molecules is described. The simplicity...
Electrostatic Potential (ESP) generated by a chemical species is widely used as a tool for exploring its properties and locating potential sites for interaction with other moieties. In this article, the features of ESPs of atoms, ions and molecules are discussed.
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