Showing 101 - 120 results of 32,092 for search '(( significant ((changes decrease) OR (largest decrease)) ) OR ( significant function theory ))', query time: 0.60s Refine Results
  1. 101
  2. 102
  3. 103
  4. 104
  5. 105
  6. 106
  7. 107
  8. 108
  9. 109

    Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction by Qiantong Meng (19853094)

    Published 2024
    “…This study investigates the catalytic performance of flexible iron clusters embedded in two-dimensional carbon–nitrogen materials for ammonia synthesis. Using density functional theory and <i>ab initio</i> molecular dynamics simulations, we demonstrate that the structural flexibility of these clusters significantly enhances their catalytic activity. …”
  10. 110

    Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction by Qiantong Meng (19853094)

    Published 2024
    “…This study investigates the catalytic performance of flexible iron clusters embedded in two-dimensional carbon–nitrogen materials for ammonia synthesis. Using density functional theory and <i>ab initio</i> molecular dynamics simulations, we demonstrate that the structural flexibility of these clusters significantly enhances their catalytic activity. …”
  11. 111
  12. 112
  13. 113
  14. 114
  15. 115
  16. 116
  17. 117
  18. 118

    Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals by Adam Rettig (9615846)

    Published 2020
    “…In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. …”
  19. 119

    Estimated results of wage function by sector. by Mingming Li (502877)

    Published 2024
    “…<div><p>Although the Chinese government has implemented a variety of measures, the gender wage gap in 21<sup>st</sup> century China has not decreased. A significant body of literature has studied this phenomenon using sector segmentation theory, but these studies have overlooked the importance of the collective economy beyond the public and private sectors. …”
  20. 120