First-principles molecular dynamics on multiple electronic states: a case study of NaI

被引：0
|
作者：
机构：
来源：
J Chem Phys | / 15卷 / 6334期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [31] First-principles study on the π electronic structure of nanographite
    Nakada, K
    Okada, S
    Igami, M
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2000, 340 : 389 - 394
  • [32] First-principles study of electronic structure for CoSi
    Pan, ZJ
    Zhang, LT
    Wu, JS
    ACTA PHYSICA SINICA, 2005, 54 (01) : 328 - 332
  • [33] First-principles study of electronic structure for CoSi
    Pan, Zhi-Jun
    Zhang, Lan-Ting
    Wu, Jian-Sheng
    Wuli Xuebao/Acta Physica Sinica, 2005, 54 (01): : 328 - 332
  • [34] First-principles study on the π electronic structure of nanographite
    Nakada, Yoko
    Okada, Susumu
    Igami, Masatsura
    Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2000, 340 : 389 - 394
  • [35] Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study
    Wang, Zhiguo
    Gao, Fei
    Li, Jingbo
    Zu, Xiaotao
    Weber, William J.
    NANOTECHNOLOGY, 2009, 20 (07)
  • [36] Vibrational dynamics in H+-substituted forsterite:: A first-principles molecular dynamics study
    Shaw, Dawn M.
    Tse, John S.
    AMERICAN MINERALOGIST, 2007, 92 (10) : 1593 - 1600
  • [37] First-principles study of the switching mechanism of [2]catenane molecular electronic devices
    Kim, YH
    Jang, SS
    Jang, YH
    Goddard, WA
    PHYSICAL REVIEW LETTERS, 2005, 94 (15)
  • [38] Electronic transport properties of silicon carbide molecular junctions: first-principles study
    Mu, Yi
    Zeng, Zhao-Yi
    Cheng, Yan
    Chen, Xiang-Rong
    RSC ADVANCES, 2016, 6 (94) : 91453 - 91462
  • [39] Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study
    Ramprasad, R.
    Shi, N.
    APPLIED PHYSICS LETTERS, 2006, 88 (22)
  • [40] First-principles study of the electronic structure and transport properties of the CO molecular contact
    Niu Xiu-Ming
    Qi Yuan-Hua
    ACTA CHIMICA SINICA, 2008, 66 (06) : 652 - 656
12345