QCBED-DFT: Experimentally constrained density functional theory

被引:0
|
作者
Peng, D. [1 ]
Nakashima, P. N. H. [2 ]
机构
[1] Norwegian Univ Sci & Technol NTNU, Dept Phys, N-7491 Trondheim, Norway
[2] Monash Univ, Dept Mat Sci & Engn, Clayton, Vic 3800, Australia
基金
澳大利亚研究理事会;
关键词
density functional theory; electron diffraction; quantum crystallography; charge densities; chemical bonding;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
MS-32-3
引用
收藏
页码:C237 / C237
页数:1
相关论文
共 50 条
  • [41] Triplet excitation energy transfer with constrained density functional theory
    Yeganeh, Sina
    Van Voorhis, Troy
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [42] Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level
    Gillet, Natacha
    Berstis, Laura
    Wu, Xiaojing
    Gajdos, Fruzsina
    Heck, Alexander
    de la Lande, Aurelien
    Blumberger, Jochen
    Elstner, Marcus
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (10) : 4793 - 4805
  • [43] Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
    Park, Hansol
    Kim, Yeil
    Sim, Eunji
    JOURNAL OF THE KOREAN CHEMICAL SOCIETY-DAEHAN HWAHAK HOE JEE, 2019, 63 (01): : 24 - 28
  • [44] Density functional theory (DFT) investigations on doped fullerene with heteroatom substitution
    Dheivamalar, S.
    Sugi, L.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 151 : 687 - 695
  • [45] A density functional theory (DFT) study on the reaction of ozone with ethylene radicals
    Wang, YC
    Dai, GL
    Geng, ZY
    Lü, LL
    Wang, DM
    ACTA PHYSICO-CHIMICA SINICA, 2004, 20 (09) : 1071 - 1077
  • [46] On the limitation of density functional theory (DFT) for the treatment of the anharmonicity in FCC metals
    Seifitokaldani, Ali
    Gheribi, Aimen E.
    Dolle, Mickael
    SOLID STATE COMMUNICATIONS, 2016, 247 : 78 - 81
  • [47] The importance of dispersion interactions in density-functional theory (DFT) calculations
    Freindorf, Marek
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [48] Density functional theory (DFT) study of water autoionization in solvated clusters
    Kolasinski, Kurt W.
    Salkowski, Alexa M.
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (11):
  • [49] Theoretical investigation of nitro derivatives of tetrazole with density functional theory (DFT)
    Chen, ZX
    Xiao, HM
    Song, WY
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 460 (1-3): : 167 - 173
  • [50] Investigation of a grid-free density functional theory (DFT) approach
    Glaesemann, KR
    Gordon, MS
    JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (24): : 9959 - 9969