title: Extended Debye-Hückel theory for studying the electrostatic solvation energy.
abstract: 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.
authors: 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). tjxiao3@mail.ustc.edu.cn, tjxiao@mail.gznc.edu.cn.
authors: Tiejun
authors: T
authors: Xiao
keywords: Debye-Hückel theory; computational chemistry; continuum model; electrolyte solution; solvent effects