期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 116, 期 1-3, 页码 31-42出版社
SPRINGER
DOI: 10.1007/s00214-005-0021-0
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In the last years solvation continuum models have been coupled with modern quantum chemical calculations; this has permitted a detailed description of the electronic structure of a huge variety of solvated species. The aim of this paper is to show that these improved versions of the continuum theories are indeed able to qualitatively monitor the same picture of polar solvent dynamics as do molecular theories. The way towards an accurate and complete theory is still very long but it is important to show that this way exists and, at least partially, it has been already indicated. As an example of a possible strategy, some recent developments in the extension of the Polarizable Continuum Model (PCM) to time dependent solvation are presented and discussed.
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