Xiao Tiejun
Guizhou Provincial Key Laboratory of Computational, Nano-Material Science, Guizhou Normal College, Guiyang, GuiZhou, 550018 (P.R. China); GZNC-INSPUR Parallel Computing Laboratory, Guizhou Normal College, Guiyang, GuiZhou, 550018 (P.R. China).
Chemphyschem. 2015 Mar 16;16(4):833-41. doi: 10.1002/cphc.201402694. Epub 2015 Jan 13.
The electrostatic part of the solvation energy has been studied by using extended Debye-Hückel (DH) theories. Specifically, our molecular Debye-Hückel theory [J. Chem. Phys. 2011, 135, 104104] and its simplified version, an energy-scaled Debye-Hückel theory, were applied to electrolytes with strong electrostatic coupling. Our theories provide a practical methodology for calculating the electrostatic solvation free energies, and the accuracy was verified for atomic and diatomic charged solutes.
通过使用扩展德拜-休克尔（DH）理论研究了溶剂化能的静电部分。具体而言，我们的分子德拜-休克尔理论[《化学物理杂志》2011年，135卷，104104页]及其简化版本，即能量标度德拜-休克尔理论，被应用于具有强静电耦合的电解质。我们的理论为计算静电溶剂化自由能提供了一种实用方法，并且对原子和双原子带电溶质验证了其准确性。
