56 citations · 179 across the 13 of their papers we have counts for
7 papers · 1 filter
Emerging disciplines based on superatoms: a perspective point of view
Jianpeng Wang, Weiyu Xie, Yang Gao +2
In this work, our statements are based on the progress of current research on superatomic clusters. Combining the new trend of materials and device manufacture at the atomic level,…
Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization
Zhiyuan Zhang, Wanrun Jiang, Bo Wang +2
Since roaming was found as a new but common reaction path of isomerization, many of its properties, especially those of roaming transition state (TSR), have been studied recently o…
Electronic structure contribution to hydrogen bonding interaction of a water dimer
Zhiyuan Zhang, Wanrun Jiang, Bo Wang +1
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer…
Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis
Bo Wang, Wanrun Jiang, Xing Dai +3
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we…
Structural and electronic properties of uranium-encapsulated Au14 cage
Yang Gao, Xing Dai, Seung-gu Kang +6
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more…
Electron Delocalization Determined Anomalous Stability in Small Water Rings
Bo Wang, Minsi Xin, Xing Dai +4
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and…
Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons
Jie Han, Xing Dai, Cheng Cheng +4
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction me…