DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN ORGANOMETALLIC ENERGETICS AND DYNAMICS

被引：0
|
作者：
ZIEGLER, T [1 ]
机构：
[1] UNIV CALGARY,CALGARY T2N 1N4,ALBERTA,CANADA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1989年 / 198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：
引用
收藏
页码：7 / INOR
相关论文
共 50 条
  • [31] Structure and energetics of hydroxyl-terminated polybutadiene via density functional theory
    Buszek, Robert J.
    Moore, Levi M. J.
    Lonnecker, Alexander T.
    Ghiassi, Kamran B.
    Boatz, Jerry A.
    PROPELLANTS EXPLOSIVES PYROTECHNICS, 2023, 48 (09)
  • [32] Density functional theory calculations of the energetics and kinetics of set fuel autoxidation reaction
    Zabarnick, S
    Phelps, DK
    ENERGY & FUELS, 2006, 20 (02) : 488 - 497
  • [33] Density-functional theory electron density errors in ionization and dynamics
    Isborn, Christine
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [34] Ab initio molecular dynamics with density functional theory
    Tse, JS
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2002, 53 : 249 - 290
  • [35] Dynamics of localized particles from density functional theory
    Reinhardt, J.
    Brader, J. M.
    PHYSICAL REVIEW E, 2012, 85 (01):
  • [36] Particle dynamics in view of dynamical density functional theory
    Fuchizaki, K
    JOURNAL DE PHYSIQUE IV, 2000, 10 (P7): : 37 - 40
  • [37] Density functional theory: A useful tool for the study of free radicals
    Ventura, ON
    Kieninger, M
    Irving, K
    ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY, 1997, 28 : 293 - 309
  • [38] Energetics of the radical ions of the AT and AU base pairs: A density functional theory (DFT) study
    Li, XF
    Cai, ZL
    Sevilla, MD
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (40): : 9345 - 9351
  • [39] Energetics of Calcium Selectivity: A Three-Dimensional Classical Density Functional Theory Approach
    Knepley, Matthew G.
    Karpeev, Dmitry A.
    Eisenberg, Robert S.
    Gillespie, Dirk
    BIOPHYSICAL JOURNAL, 2009, 96 (03) : 661A - 661A
  • [40] Structure and energetics of 180° domain walls in PbTiO3 by density functional theory
    Behera, Rakesh K.
    Lee, Chan-Woo
    Lee, Donghwa
    Morozovska, Anna N.
    Sinnott, Susan B.
    Asthagiri, Aravind
    Gopalan, Venkatraman
    Phillpot, Simon R.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (17)
12345