13 citations · 33 across the 12 of their papers we have counts for
4 papers · 1 filter
Enhancing carrier transfer properties of Na-rich anti-perovskites, Na4OM2 with tetrahedral anion groups: an evaluation through first-principles computational analysis
Shenglin Xu, Qinfu Zhao, Ronglan Zhang +2
The practical application of Na-based solid-state electrolytes (SSEs) is limited by their low level of conduction. To evaluate the impact of tetrahedral anion groups on carrier mig…
Coordination Engineering in Zirconium-Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation
Jianpeng Guo, Hao Luo, Qinfu Zhao +5
Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts…
GUGA-based MRCI approach with Core-Valence Separation Approximation (CVS) for the calculation of the Core-Excited States of molecules
Qi Song, Baoyuan Liu, Junfeng Wu +4
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or va…
Investigating properties of heavy and superheavy atomic systems with configurations
H. X. Liu, Y. M. Yu, B. B. Suo +2
We have investigated energies and spectroscopic properties such as lifetimes, factors, and hyperfine structure constants of the neutral atoms P through Mc belonging to Group-…