Density functional theory studies of alkyl adsorption and solvation on transition metals

被引：0
|
作者：
Montemore, Matthew M. [1 ]
Medlin, James W. [2 ]
机构：
[1] Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA
[2] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 244卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
23-CATL
引用
收藏
页数：1
相关论文
共 50 条
  • [31] Toward an orbital-free density functional theory of transition metals based on an electron density decomposition
    Huang, Chen
    Carter, Emily A.
    PHYSICAL REVIEW B, 2012, 85 (04)
  • [32] Density functional theory studies of screw dislocation core structures in bcc metals
    Frederiksen, SL
    Jacobsen, KW
    PHILOSOPHICAL MAGAZINE, 2003, 83 (03) : 365 - 375
  • [33] Density functional theory study of transition metals doped B80 fullerene
    Wang, Jianguang
    Ma, Li
    Liang, Yanhua
    Gao, Meiling
    Wang, Guanghou
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2014, 13 (06):
  • [34] Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
    Schoenecker, Stephan
    Li, Xiaoqing
    Koepernik, Klaus
    Johansson, Boerje
    Vitos, Levente
    Richter, Manuel
    RSC ADVANCES, 2015, 5 (85) : 69680 - 69689
  • [35] Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane
    Sanchez-Ochoa, Francisco
    Guerrero-Sanchez, Jonathan
    Canto, Gabriel I.
    Cocoletzi, Gregorio H.
    Takeuchi, Noboru
    JOURNAL OF MOLECULAR MODELING, 2013, 19 (08) : 2925 - 2934
  • [36] Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane
    Francisco Sánchez-Ochoa
    Jonathan Guerrero-Sánchez
    Gabriel I. Canto
    Gregorio H. Cocoletzi
    Noboru Takeuchi
    Journal of Molecular Modeling, 2013, 19 : 2925 - 2934
  • [37] Electronic properties, structure and adsorption at vanadium oxide: density functional theory studies
    Hermann, K
    Witko, M
    Druzinic, R
    FARADAY DISCUSSIONS, 1999, 114 : 53 - 66
  • [38] Adsorption of associating fluids on solid surfaces: Wetting transition from density functional theory
    Patrykiejew, A
    Sokolowski, S
    JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (21): : 4466 - 4473
  • [39] A classical density functional theory for solvation across length scales
    Bui, Anna T.
    Cox, Stephen J.
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (10):
  • [40] An investigation of dynamical density functional theory for solvation in simple mixtures
    Yoshimori, A
    Day, TJF
    Patey, GN
    JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (15): : 6378 - 6386
12345