3 citations · 4 across the 3 of their papers we have counts for
6 papers
Coordinate Descent Full Configuration Interaction for Excited States
Zhe Wang, Zhiyuan Zhang, Jianfeng Lu +1
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordin…
Quantum resonant tunnelling enhances hydrogen bond rotation of confined water
Le Jin, Xinrui Yang, Yu Zhu +3
Many studies have revealed that confined water chain flipping is closely related to the spatial size and even quantum effects of the confinement environment. Here, we show that the…
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…
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…
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…