Titlebook: Solvent Effects and Chemical Reactivity; Orlando Tapia,Juan Bertrán Book 2002 Springer Science+Business Media B.V. 2002 Ion.biochemistry.c

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Computer Simulation for Chemical Systems: from Vacuum to Solution,

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Understanding Chemical Reactivityhttp://image.papertrans.cn/s/image/871765.jpg

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Continuum Solvation Models,of their use. Continuum models are the most efficient way to include condensed-phase effects into quantum mechanical calculations, and this is typically accomplished by the using self-consistent reaction field (SCRF) approach for the electrostatic component. This approach does not automatically incl

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Theoretical Basis for the Treatment of Solvent Effects in the Context of Density Functional Theory,ed. The first model is based upon isolelectronic processes that take place at the nucleus of the host system. The energy variations are derived from the nuclear transition state (ZTS) model. The solvation energy is expressed in terms of the electrostatic potential at the nucleus of a . having a frac