Molecular Electrostatic Potentials: Concepts and by J. S. Murray,K. Sen

By J. S. Murray,K. Sen

during the last 25 years, the molecular electrostatic capability has turn into firmly demonstrated as a good consultant to molecular interactions. With the hot advances in computational know-how, it truly is at the moment being utilized to numerous vital chemical and organic structures. Its diversity of applicability has accelerated from basically a spotlight on websites for electrophilic and nucleophilic assault to now comprise solvent results, reviews of zeolite, molecular cluster and crystal habit, and the correlation and prediction of quite a lot of macroscopic houses. furthermore, the expanding prominence of density practical conception has raised the molecular electrostatic power to a brand new stature on a extra primary conceptual point. it really is carefully outlined when it comes to the electron density, and has very attention-grabbing topological features because it explicitly displays opposing contributions from the nuclei and the electrons.

This quantity opens with a survey bankruptcy by means of one of many unique pioneers of using the electrostatic strength in stories of chemical reactivity, Jacopo Tomasi. even though the stream of the succeeding chapters isn't stringently outlined, the general pattern is that the emphasis alterations progressively from technique to functions. Chapters discussing extra theoretical subject matters are positioned close to the top. Readers will locate the big variety of themes supplied via a world crew of authors either convincing and useful.

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Molecular Electrostatic Potentials: Concepts and Applications (Theoretical and Computational Chemistry)

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