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- W1495952713 endingPage "103" @default.
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- W1495952713 abstract "This chapter describes the evolution of chemical quantum theory in the past 30 years and discusses the molecular electrostatic potential as an interpretative tool for intermolecular interactions. The chapter briefly considers the problems, which Quantum Chemistry had to face at the beginning of the computational era (1959–1969) to put in the most appropriate contest of using the molecular electrostatic potential (MEP). The properties and characteristics of the MEP as an interpretative tool for intermolecular interactions are analyzed to find a rationale of this function's shape, and to analyze computationally convenient formulations to be used on larger molecular systems and for systematic applications. A very important approach in the analysis of intermolecular interactions is introduced and describes them at the most accurate level. The chapter also describes some results of a systematic examination of the performances of this semiclassical model in dimers and in a specific class of many molecules systems—that is, the solutions, with the aim of putting in evidence the usefulness and the limits of this inherently approximate representation of chemical interactions." @default.
- W1495952713 created "2016-06-24" @default.
- W1495952713 creator A5034121276 @default.
- W1495952713 creator A5041412476 @default.
- W1495952713 creator A5053508480 @default.
- W1495952713 date "1996-01-01" @default.
- W1495952713 modified "2023-10-18" @default.
- W1495952713 title "MEP: a tool for interpretation and prediction. From molecular structure to solvation effects" @default.
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