Search alternatives:
significant function » significant functional (Expand Search), significant duration (Expand Search), significant connection (Expand Search)
changes decrease » larger decrease (Expand Search), change increases (Expand Search)
largest decrease » largest decreases (Expand Search), larger decrease (Expand Search), marked decrease (Expand Search)
function theory » functional theory (Expand Search)
significant function » significant functional (Expand Search), significant duration (Expand Search), significant connection (Expand Search)
changes decrease » larger decrease (Expand Search), change increases (Expand Search)
largest decrease » largest decreases (Expand Search), larger decrease (Expand Search), marked decrease (Expand Search)
function theory » functional theory (Expand Search)
-
101
-
102
-
103
-
104
-
105
-
106
-
107
Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
Published 2023Subjects: -
108
-
109
Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction
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. …”
-
110
Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction
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. …”
-
111
-
112
-
113
-
114
-
115
-
116
-
117
-
118
Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals
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. …”
-
119
Estimated results of wage function by sector.
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. …”
-
120