Accurate prediction of reaction enthalpies using density functional theory: Systematic error corrections via connectivity-based hierarchy (CBH)

被引:0
|
作者
Sengupta, Arkajyoti [1 ]
Raghavachari, Krishnan [2 ]
机构
[1] Indiana Univ, Chem, Bloomington, IN USA
[2] Indiana Univ, Bloomington, IN 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
327
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Systematic study of elastic proton-nucleus scattering using relativistic impulse approximation based on covariant density functional theory
    Y. Kuang
    X. L. Tu
    J. T. Zhang
    K. Y. Zhang
    Z. P. Li
    The European Physical Journal A, 59
  • [42] Systematic study of elastic proton-nucleus scattering using relativistic impulse approximation based on covariant density functional theory
    Kuang, Y.
    Tu, X. L.
    Zhang, J. T.
    Zhang, K. Y.
    Li, Z. P.
    EUROPEAN PHYSICAL JOURNAL A, 2023, 59 (07):
  • [43] Hydrogen and oxygen recombination reaction on Pt-Ni and Pt-Co based alloys using density functional theory
    Botha, L. M.
    Ouma, C. N. M.
    Obodo, K. O.
    Bessarabov, D.
    SURFACE SCIENCE, 2023, 736
  • [44] Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach
    Hait, Diptarka
    Head-Gordon, Martin
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2020, 11 (03): : 775 - 786
  • [45] Density functional theory with accurate bond-breaking and band-gaps using generalized valence bond wave functions via the optimized effective potential method
    Muller, Richard P.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [46] Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW
    Golze, Dorothea
    Hirvensalo, Markus
    Hernandez-Leon, Patricia
    Aarva, Anja
    Etula, Jarkko
    Susi, Toma
    Rinke, Patrick
    Laurila, Tomi
    Caro, Miguel A.
    CHEMISTRY OF MATERIALS, 2022, 34 (14) : 6240 - 6254
  • [47] Prediction of crystallized phases of amorphous Ta2O5-based mixed oxide thin films using a density functional theory database
    Fazio, Mariana A.
    Yang, Le
    Menoni, Carmen S.
    APL MATERIALS, 2021, 9 (03)
  • [48] Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
    Ratcliff, Laura E.
    Grisanti, Luca
    Genovese, Luigi
    Deutsch, Thierry
    Neumann, Tobias
    Danilov, Denis
    Wenzel, Wolfgang
    Beljonne, David
    Cornil, Jerome
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (05) : 2077 - 2086
  • [49] Catalytic reduction mechanism of deoxygenation of NO via the CO-reaction pathway using nanoalloy Ag7Au6 clusters: density functional theory investigation
    Wongnongwa, Yutthana
    Namuangruk, Supawadee
    Kungwan, Nawee
    Jungsuttiwong, Siriporn
    NEW JOURNAL OF CHEMISTRY, 2018, 42 (17) : 14120 - 14127
  • [50] Density functional theory based model calculations for accurate bond dissociation enthalpies. 2. Studies of X-X and X-Y (X, Y=C, N, O, S, halogen) bonds
    DiLabio, GA
    Pratt, DA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (09): : 1938 - 1943