56 citations · 173 across the 12 of their papers we have counts for
13 papers
Effects of the choice of the exchange-correlation functional on high-temperature superconductivity predictions in covalent-cage M(BN)5 family
Zhongyu Wan, Guo-Hua Zhong, Cheng-wei Ju +2
The recent experimental synthesis of covalent cage superconductors has ignited hopes for ambient-pressure high-temperature superconductivity, while the computational strategy for d…
Anomalous length dependent conductance of quasi-one-dimensional molecular wires assembled from metal superatoms
Famin Yu, Rui-Qin Zhang, Zhigang Wang
Molecular wires with high electrical conductance are desirable components for future molecular-scale circuitry. However, their conductance typically decays exponentially with incre…
The impacts of optimization algorithm and basis size on the accuracy and efficiency of variational quantum eigensolver
Xian-Hu Zha, Chao Zhang, Dengdong Fan +4
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be…
Interlocking mechanism between molecular gears attached to surfaces
Rundong Zhao, Yan-Ling Zhao, Fei Qi +3
While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecul…
Intramolecular Torque, an Indicator of the Internal Rotation Direction of Rotor Molecules and Similar Systems
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi +2
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightfo…
Strong Orbital Interaction in pi-pi Stacking System
Xiao-Xiao Fu, Jian-Fu Li, Rui-Qin Zhang
A simple prototypical model of aromatic pi-pi stacking system -- benzene sandwich dimer is investigated by ab initio calculations based on second-order Moller-Plesset perturbation…