...院学报》 2006年第14卷第3期 摘 要: 目前计算溶剂效应的方法主要有两种：一种是自洽反应场（self-consistent reaction field，SCRF）理论计算法，该方法从发展初期至今一直应用广泛：另一类是将量子力学（quantum mechanics...
基于4个网页-相关网页
本文用自洽反应场的连续极化模型来模拟计算溶剂效应。
The solvent effects are carried out by the self-consistent reaction field theory with the polarizable continuum model in this work.
溶剂自洽反应场方法的计算结果表明同类配合物的脑吸收值取决于绝对水化自由能；
The calculations of self-consistent reaction field (SCRF) method illustrated that the brain uptakes of the complexes relied on their absolute hydrate free energies.
对溶剂化效应的连续介质模型，包括经典静电场模型和自洽反应场模型作了较为详细的讨论。
A detailed discussion is made on continuum model of solvent effects. Electrostatic model and self-consistent reaction field model are thoroughly reviewed.
应用推荐