期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (15)
A noble gas compound containing a triple bond between xenon and transition metal Os (i.e. F4XeOsF4, isomer A) was predicted using quantum-chemical cal......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (16)
In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate inte......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (17)
It is currently technologically important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. H......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (19)
Using first-principles calculations, we identify a robust R30 degrees reconstruction of a Si-3 trimer bilayer on the Si(111) surface with a La coverag......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (21)
Sulfur-substituted nucleobases are highly promising photosensitizers that are widely used in photodynamic therapy, and there are numerous studies expl......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (25)
Herein, the phase behaviors of both bulk and confined deep eutectic solvents in controlled pore glasses were first investigated. Glass transition, col......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (28)
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of f......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (27)
Given the highly possible existence of nickel and silicon in the Earth's core, the study of the reaction between Ni and Si and the resulting structure......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (27)
The applications of two-dimensional (2D) materials in electronics, optoelectronics, and spintronics are limited by the high contact resistance at the ......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (31)
It has been proved experimentally that tungsten oxide (WO3) in a defective state has a positive effect on nitrogen reduction reactions (NRRs) owing to......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (32)
In this paper, we designed a three-band narrowband perfect absorber based on bulk Dirac semi-metallic (BDS) metamaterials. The absorber consists of a ......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (15)
The van der Waals heterostructures (vdWHs) create a multi-purpose platform to design unique structures for efficient photovoltaic and optoelectronic a......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (18)
Proton transfer between HOCO+ and CO produces the formyl cation HCO+ and isoformyl cation HOC+ isomers initiating multiple astrochemical reaction netw......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (20)
The unexpected linear group 13 E E triple bonds were herein uncovered with the D-3h-symmetry E2M5+ (M = Li, Na, and K) clusters, where the linear M-E ......
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (21)
Sodium-ion batteries (SIBs) have been attracting great attention as the most promising alternative to lithium-ion batteries (LIBs) for large-scale ene......
