PHYS 182-BLW-DFT: An efficient ab initio valence bond (VB) method at the density functional theory (DFT) level

被引:0
|
作者
Mo, Yirong [1 ]
机构
[1] Western Michigan Univ, Dept Chem, Kalamazoo, MI 49008 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
182-PHYS
引用
收藏
页数:1
相关论文
共 50 条
  • [31] A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
    Zheng, Peikun
    Ji, Chenru
    Ying, Fuming
    Su, Peifeng
    Wu, Wei
    MOLECULES, 2021, 26 (03):
  • [32] Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods
    Jursic, BS
    Martin, RM
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, 59 (06) : 495 - 501
  • [33] On the HNO→HON isomerization mechanism:: high level ab initio and density functional theory study
    Jalbout, AF
    Darwish, AM
    Alkahby, HY
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 585 : 199 - 203
  • [34] Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate
    Jursic, BS
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 370 (01): : 65 - 69
  • [35] Calculation of Bond Dissociation Energies for Oxygen Containing Molecules by Ab Initio and Density Functional Theory Methods
    Jursic, B. S.
    Martin, R. M.
    International Journal of Quantum Chemistry, 59 (06):
  • [36] PHYS 417-Ab initio molecular dynamics study of the density of liquid water: How reliable are DFT-based simulations of wet systems?
    Fernandez-Serra, Marivi
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [37] DFT benchmark study of the O-O bond dissociation energy in peroxides validated with high-level ab initio calculations
    Carmona, Danilo J.
    Jaque, Pablo
    Vohringer-Martinez, Esteban
    THEORETICAL CHEMISTRY ACCOUNTS, 2020, 139 (07)
  • [38] Ab-Initio Calculation of Chlorophyll-b UV-Vis Absorbance Spectra using Gaussian 09 based Density Functional Theory (DFT)
    Putra, Septia Eka Marsha
    Wungu, Triati Dewi Kencana
    Arif, Idam
    INTERNATIONAL JOURNAL OF NANOELECTRONICS AND MATERIALS, 2021, 14 (01): : 11 - 26
  • [39] Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions
    Ventura, ON
    Segovia, M
    CHEMICAL PHYSICS LETTERS, 2005, 403 (4-6) : 378 - 384
  • [40] Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule
    Tsague, L. Fomekong
    Ejuh, G. W.
    Ngoupo, A. Teyou
    Assatse, Y. Tadjouteu
    Kamsi, R. A. Yossa
    Abe, M. T. Ottou
    Ndjaka, J. M. B.
    HELIYON, 2023, 9 (09)