Ab initio force field for aluminosilicates; molecular dynamics simulation of the infrared spectra of zeolites

被引:0
|
作者
Ermoshin, V. A.
Smirnov, K. S.
Bougeard, D.
机构
来源
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] Infrared and Raman spectra, ab initio calculations, force field refinement and vibrational assignment of 3-aminophenol
    Buyukmurat, Y
    Akyuz, S
    JOURNAL OF MOLECULAR STRUCTURE, 2005, 744 : 921 - 928
  • [32] Infrared and Raman spectra, ab initio force field and vibrational assignment of the rotational isomers of 1-butene
    Gallinella, E
    Cadioli, B
    VIBRATIONAL SPECTROSCOPY, 1997, 13 (02) : 163 - 174
  • [33] The infrared spectra and structure of o-sulfobenzimide (saccharin) and of its nitranion: An ab initio force field treatment
    Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria
    Spectrochim. Acta Part A Mol. Spectrosc., 1600, 9 PART A (1135-1143):
  • [34] INFRARED-SPECTRA AND STRUCTURE OF PHENYLACETONITRILE AND OF ITS CARBANION - AN AB-INITIO FORCE-FIELD TREATMENT
    BINEV, IG
    TSENOV, JA
    VELCHEVA, EA
    JUCHNOVSKI, IN
    JOURNAL OF MOLECULAR STRUCTURE, 1995, 344 (03) : 205 - 215
  • [35] The infrared spectra and structure of o-sulfobenzimide (saccharin) and of its nitranion: An ab initio force field treatment
    Binev, IG
    Stamboliyska, BA
    Velcheva, EA
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1996, 52 (09): : 1135 - 1143
  • [36] Microwave and high resolution infrared spectra of vinyl chloride, ab initio anharmonic force field and equilibrium structure
    Demaison, J
    Mollendal, H
    Perrin, A
    Orphal, J
    Tchana, FK
    Rudolph, HD
    Willaert, F
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2005, 232 (02) : 174 - 185
  • [37] Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases
    Frank, Irmgard
    Nadimi, Ebrahim
    ENERGIES, 2021, 14 (16)
  • [38] New approach to ab initio molecular dynamics simulation.
    Voth, GA
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : C60 - C60
  • [39] Ab initio molecular dynamics simulation of methanol adsorbed in chabazite
    Haase, F.
    Sauer, J.
    Hutter, J.
    Chemical Physics Letters, 266 (3-4):
  • [40] Ab-Initio Molecular Dynamics Simulation of Graphene Sheet
    Kolev, S.
    Balchev, I.
    Cvetkov, K.
    Tinchev, S.
    Milenov, T.
    INERA WORKSHOP 2016: MEMBRANE AND LIQUID CRYSTAL NANOSTRUCTURES (MELINA 2016), 2017, 780