Predicting absolute free energies of solvation for the proton and the hydroxide ion.

被引:0
|
作者
Dixon, DA
Feller, DF
Zhang, CG
Francisco, JS
机构
[1] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA
[2] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
214-COMP
引用
收藏
页码:U501 / U501
页数:1
相关论文
共 50 条
  • [31] Predicting Free Energies of Exfoliation and Solvation for Graphitic Carbon Nitrides Using Machine Learning
    Shahini, Ehsan
    Chaulagain, Narendra
    Shankar, Karthik
    Tang, Tian
    ACS APPLIED MATERIALS & INTERFACES, 2023, 15 (46) : 53786 - 53801
  • [32] Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning
    Hutchinson, Samuel T.
    Kobayashi, Rika
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 59 (04) : 1338 - 1346
  • [33] Fractional description of free energies of solvation
    Luque, FJ
    Barril, X
    Orozco, M
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1999, 13 (02) : 139 - 152
  • [34] Scaling of hydrophobic solvation free energies
    Huang, DM
    Geissler, PL
    Chandler, D
    JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (28): : 6704 - 6709
  • [35] Fractional description of free energies of solvation
    F. Javier Luque
    Xavier Barril
    Modesto Orozco
    Journal of Computer-Aided Molecular Design, 1999, 13 : 139 - 152
  • [36] First-principles determination of the absolute hydration free energy of the hydroxide ion
    Zhan, CG
    Dixon, DA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (42): : 9737 - 9744
  • [37] EXPERIMENTAL SOLVATION ENERGIES OF ALIPHATIC ALKOXIDE IONS AND HYDROXIDE IONS
    ARNETT, EM
    SMALL, LE
    MCIVER, RT
    MILLER, JS
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (17) : 5638 - 5640
  • [38] EXTRACTION OF TETRAALKYLAMMONIUM HYDROXIDES AND SOLVATION OF HYDROXIDE ION
    AGARWAL, BR
    DIAMOND, RM
    JOURNAL OF PHYSICAL CHEMISTRY, 1963, 67 (12): : 2785 - &
  • [39] Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes
    Shakourian-Fard, Mehdi
    Kamath, Ganesh
    Sankaranarayanan, Subramanian K. R. S.
    CHEMPHYSCHEM, 2016, 17 (18) : 2916 - 2930
  • [40] Ion sizes and finite-size corrections for ionic-solvation free energies
    Hummer, G
    Pratt, LR
    Garcia, AE
    JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (21): : 9275 - 9277