65 citations · 211 across the 10 of their papers we have counts for
4 papers · 1 filter
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…
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…