Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids.
Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids.
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通过分子液体积分方程理论研究溶液中的化学过程。
DOI：
10.1246/bcsj.71.1483
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发表时间：
1998
影响因子：
4
通讯作者：
F. Hirata
中科院分区：
文献类型：
--
作者：
F. Hirata
本文利用分子液体的积分方程理论--扩展的RISM方程，对溶液中的各种化学过程进行了理论探讨。化学过程包括离子水合、溶剂诱导的电子结构变化和溶液中的化学反应、蛋白质折叠、溶剂动力学以及溶剂化离子等经典问题。一个特别强调的是，该理论的能力，以占化学分子的特异性，这是至关重要的任何化学过程中的解决方案。
A variety of chemical processes in solution is explored theoretically by means of the extended RISM equation, an integral equation theory of molecular liquids. The chemical processes include the classical problem of ion hydration, solvent induced electronic structure change and chemical reactivity in solution, protein folding, and dynamics of solvent as well as solvated ions. A special emphasis is laid on the ability of the theory to account for chemical specificities of molecules, which is crucial for any chemical processes in solution.
影响因子：
--
作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
通讯作者：
STRAATSMA, TP