Density functional studies on the solvation free energy of the proton in methanol.

被引:0
|
作者
Hwang, SG
Chung, DS
机构
[1] Miryang Natl Univ, Dept Food Sci & Environm kEngn, Miryang 627702, South Korea
[2] Seoul Natl Univ, Sch Chem, Seoul 151742, South Korea
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
234-COMP
引用
收藏
页码:U768 / U768
页数:1
相关论文
共 50 条
  • [31] Free energy of solvation of solutes and their partition coefficients in methanol-water binary mixtures
    F. Torrens
    [J]. Chromatographia, 2001, 53 : S199 - S203
  • [32] Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol
    Emamian, Mohammad
    Azizpour, Hedayat
    Moradi, Hojatollah
    Keynejad, Kamran
    Bahmanyar, Hossein
    Nasrollahi, Zahra
    [J]. CHEMICAL PRODUCT AND PROCESS MODELING, 2022, 17 (05): : 489 - 497
  • [33] Density functional theory studies of the methanol radical cation hypersurface
    Wiest, O
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 368 : 39 - 48
  • [34] Density Functional Studies of Methanol Decomposition on Subnanometer Pd Clusters
    Mehmood, F.
    Greeley, J.
    Curtiss, L. A.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (52): : 21789 - 21796
  • [35] DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE ACTIVATION OF METHANOL BY A BRONSTED ZEOLITIC PROTON
    BLASZKOWSKI, SR
    VANSANTEN, RA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (30): : 11728 - 11738
  • [36] Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
    Li, Chenghan
    Voth, Gregory A.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (09) : 5759 - 5765
  • [37] ENERGY-DENSITY RELATIONSHIPS FOR THE TREATMENT OF ION SOLVATION WITHIN DENSITY-FUNCTIONAL THEORY
    CONTRERAS, RR
    MENDIZABAL, F
    AIZMAN, AJ
    [J]. PHYSICAL REVIEW A, 1994, 49 (05): : 3439 - 3444
  • [38] INFRARED STUDIES OF HALIDE ION SOLVATION IN METHANOL
    STRAUSS, IM
    SYMONS, MCR
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1978, 74 : 2146 - 2153
  • [39] The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data
    Tissandier, MD
    Cowen, KA
    Feng, WY
    Gundlach, E
    Cohen, MH
    Earhart, AD
    Coe, JV
    Tuttle, TR
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (40): : 7787 - 7794
  • [40] Theoretical study on hydrophobicity of amino acids by the solvation free energy density model
    Kim, J
    Nam, KY
    Cho, KH
    Choi, SH
    Noh, JS
    No, KT
    [J]. BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2003, 24 (12) : 1742 - 1750