56 citations · 179 across the 13 of their papers we have counts for
13 papers
Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation
Yu Zhu, Xinrui Yang, Famin Yu +4
The low degradability of common polymers composed of light elements, results in a serious impact on the environment, which has become an urgent problem to be solved. As the reverse…
A short-range metastable defect in the double layer ice
Zhiyuan Zhang, Yu Zhu, Le Jin +4
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 def…
Unidirectional Oriented Water Wire in Short Nanotube
Le Jin, Depeng Zhang, Yu Zhu +3
The orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes…
Electronic quantum effect on hydrogen bond geometry in water dimer
Danhui Li, Zhiyuan Zhang, Wanrun Jiang +3
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structu…
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…
The Synthesis and Electrical Transport of Ligand-Protected Au13 Clusters
Zhongxia Wei, Wanrun Jiang, Zhanbin Bai +3
The ligand-protected Au13 clusters have been synthesized by using meso-2,3-imercaptosuccinic acid as the reducing and stabilizing agent. Transmission electron microscopic analysis…
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…
The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters
Jia Wang, Xing Dai, Wanrun Jiang +2
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study…
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…