Theoretical Evaluation of Solvent Effects

作者: O. Tapia

DOI: 10.1007/978-3-642-58183-0_11

关键词:

摘要: Solvent effects have been recognized as important and pervasive phenomena in physics, chemistry biology [1, 2, 3, 4, 5, 6, 7]. Recent developments experimental computer sciences [3, 4] technology lead to spatially detailed time resolved descriptions of a host significant occurring condensed phases bioenvironments thereby raising serious challenges theoreticians solvent effects. Two theoretical approaches evolved more or less independently for treating such phenomena: solvation theory solvent-effects theory. The former targets direct evaluation the free energies excitation energies; this domain has recently reviewed [5] will not be examined here. While attention is focused on changes induced by medium onto electronic structure molecular properties solute system; are measured with respect vauo; approach chemical connotations that makes it suitable studying systems at microscopic level [6, This subject main concern chapter.

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